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Journal articles on the topic 'Singlet and Triplet Potential Energy Surfaces (PES)'

Author: Grafiati

Published: 4 June 2021

Last updated: 6 February 2022

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1

Kutzelnigg, Werner, and Ralph Jaquet. "Explicitly correlated potential energy surface of , including relativistic and adiabatic corrections." Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 364, no. 1848 (2006): 2855–76. http://dx.doi.org/10.1098/rsta.2006.1871.

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After a short historical account of the theory of the ion, two ab initio methods are reviewed that allow the computation of the ground-state potential energy surface (PES) of in the Born–Oppenheimer (BO) approximation, with microhartree or even sub-microhartree accuracy, namely the R12 method and the method of explicitly correlated Gaussians. The BO-PES is improved by the inclusion of relativistic effects and adiabatic corrections. It is discussed how non-adiabatic effects on rotation and vibration can be simulated by corrections to the moving nuclear masses. The importance of the appropriate

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2

Fosu, Emmanuel Adu, Collins Obuah, Louis Hamenu, Albert Aniagyei, Michael Kojo Ainooson, and Krishna K. Govender. "Quantum Mechanistic Studies of the Oxidation of Ethylene by Rhenium Oxo Complexes." Journal of Chemistry 2021 (August 21, 2021): 1–11. http://dx.doi.org/10.1155/2021/7931956.

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Transition-metal-mediated oxygen transfer reactions are of importance in both industry and academia; thus, a series of rhenium oxo complexes of the type ReO3L (L = O−, Cl−, F−, OH−, Br−, I−) and their effects as oxidation catalysts on ethylene have been studied. The activation and reaction energies for the addition pathways involving multiple spin states (singlet and triplet) have been computed. In all cases, structures on the singlet potential energy surfaces showed higher stability compared to their counterparts on the triplet potential energy surfaces (PESs). Frontier Molecular Orbital calc

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3

Wu, Nan-Nan, Ming-Zhe Zhang, Shun-Li Ou-Yang, and Liang Li. "Theoretical Study of the C2H5 + HO2 Reaction: Mechanism and Kinetics." Molecules 23, no. 8 (2018): 1919. http://dx.doi.org/10.3390/molecules23081919.

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The mechanism and kinetics for the reaction of the HO2 radical with the ethyl (C2H5) radical have been investigated theoretically. The electronic structure information of the potential energy surface (PES) is obtained at the MP2/6-311++G(d,p) level of theory, and the single-point energies are refined by the CCSD(T)/6-311+G(3df,2p) level of theory. The kinetics of the reaction with multiple channels have been studied by applying variational transition-state theory (VTST) and Rice–Ramsperger–Kassel–Marcus (RRKM) theory over wide temperature and pressure ranges (T = 220–3000 K; P = 1 × 10−4–100 b

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4

Mohajeri, A., and M. J. Jenabi. "Singlet and triplet potential energy surfaces of C3H2." Journal of Molecular Structure: THEOCHEM 820, no. 1-3 (2007): 65–73. http://dx.doi.org/10.1016/j.theochem.2007.06.005.

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5

Gordon, Mark S. "Potential-energy surfaces in singlet and triplet silylene." Chemical Physics Letters 114, no. 4 (1985): 348–52. http://dx.doi.org/10.1016/0009-2614(85)85097-1.

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6

Mawhinney, Robert C., and John D. Goddard. "Lowest Singlet and Triplet Potential Energy Surfaces of S2N2." Inorganic Chemistry 42, no. 20 (2003): 6323–37. http://dx.doi.org/10.1021/ic0301270.

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7

Goddard, John D. "Features of the thioformaldehyde potential energy surfaces." Canadian Journal of Chemistry 63, no. 7 (1985): 1910–17. http://dx.doi.org/10.1139/v85-316.

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The structures of seven minima and five transition states of the S0 and T1 potential energy surfaces of thioformaldehyde have been located at the 3-21G* SCF level. Further calculations have been carried out to determine harmonic vibrational frequencies and to examine the effects of larger basis sets and of configuration interaction on energy differences. The molecular dissociation limit of H2 and CS is thermodynamically accessible at the energy of the lowest n,π* excited states and the singlet thiohydroxymethylenes lie only slightly too high. However, there are large barriers of ~85 to 90 kcal

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8

Cong-Jie, Zhang, Zhang Li-Ling, Cao Ze-Xing, and Zhang Qian-Er. "Isomerization Mechanisms of C5H2 on the Triplet and Singlet Potential Energy Surfaces." Chinese Journal of Chemistry 21, no. 2 (2010): 117–20. http://dx.doi.org/10.1002/cjoc.20030210206.

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9

Pranata, Julianto, and Dennis A. Dougherty. "Theoretical studies of the singlet and triplet potential energy surfaces of cyclobutanediyl." Journal of Physical Organic Chemistry 2, no. 2 (1989): 161–76. http://dx.doi.org/10.1002/poc.610020208.

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10

Zuo, Junxiang, Bin Zhao, Hua Guo, and Daiqian Xie. "A global coupled cluster potential energy surface for HCl + OH ↔ Cl + H2O." Physical Chemistry Chemical Physics 19, no. 15 (2017): 9770–77. http://dx.doi.org/10.1039/c7cp00920h.

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A new and more accurate full-dimensional global potential energy surface (PES) for the ground electronic state of the ClH<sub>2</sub>O system is developed by using the permutation invariant polynomial-neural network (PIP-NN) method to fit 15 777 points obtained using an explicitly correlated unrestricted coupled-cluster method with single, double, and perturbative triple excitations (UCCSD(T)-F12b).

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11

Froese, Robert D. J., and John D. Goddard. "Features of the lowest singlet and triplet potential energy surfaces of carbonate radical." Journal of Physical Chemistry 97, no. 29 (1993): 7484–90. http://dx.doi.org/10.1021/j100131a016.

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12

Duan, Hong-Guang, Ajay Jha, Xin Li, et al. "Intermolecular vibrations mediate ultrafast singlet fission." Science Advances 6, no. 38 (2020): eabb0052. http://dx.doi.org/10.1126/sciadv.abb0052.

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Singlet fission is a spin-allowed exciton multiplication process in organic semiconductors that converts one spin-singlet exciton to two triplet excitons. It offers the potential to enhance solar energy conversion by circumventing the Shockley-Queisser limit on efficiency. We study the primary steps of singlet fission in a pentacene film by using a combination of TG and 2D electronic spectroscopy complemented by quantum chemical and nonadiabatic dynamics calculations. We show that the coherent vibrational dynamics induces the ultrafast transition from the singlet excited electronic state to th

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13

Comeau, Donald C., Isaiah Shavitt, Per Jensen, and Philip R. Bunker. "Anabinitiodetermination of the potential‐energy surfaces and rotation–vibration energy levels of methylene in the lowest triplet and singlet states and the singlet–triplet splitting." Journal of Chemical Physics 90, no. 11 (1989): 6491–500. http://dx.doi.org/10.1063/1.456315.

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14

Luna, A., M. Manuel, O. Mo, and M. Yanez. "G2 ab Initio Calculations on the F+ + OH2 Singlet and Triplet Potential Energy Surfaces." Journal of Physical Chemistry 98, no. 28 (1994): 6980–87. http://dx.doi.org/10.1021/j100079a016.

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15

Froese, Robert D. J., and John D. Goddard. "Ab initio studies of the lowest singlet and triplet potential energy surfaces of CO2S." Molecular Physics 79, no. 4 (1993): 685–97. http://dx.doi.org/10.1080/00268979300101541.

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16

Tong, Yongchun, Qingyun Wang, Xinjian Xu, and Yongcheng Wang. "DFT Study of the Spin-Forbidden Reaction of N2O with CO Catalysed by Y+ Ions." Progress in Reaction Kinetics and Mechanism 42, no. 1 (2017): 1–7. http://dx.doi.org/10.3184/146867816x14799161258316.

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The mechanism of the cyclic reaction N2O(X1Σ+) + CO(1Σ+) → N2(X1Σg+) + CO2(1Σg+) catalysed by Y+ ions has been investigated on both singlet and triplet potential energy surfaces. The reactions were investigated by means of the relativistic effective core potential together with the Stuttgart basis sets on Y and the UB3LYP/6-311G** level of theory on non-metal atoms. The crossings involved between the singlet and triplet energy surfaces have been investigated by means of the intrinsic reaction coordinate approach used by Yoshizawa et al. Furthermore, both steps of the reaction are exothermic an

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17

Cao, Zexing, Qianer Zhang, and Sigrid D. Peyerimhoff. "Theoretical Characterization of Photoisomerization Channels of Dimethylpyridines on the Singlet and Triplet Potential Energy Surfaces." Chemistry 7, no. 9 (2001): 1927–35. http://dx.doi.org/10.1002/1521-3765(20010504)7:9<1927::aid-chem1927>3.0.co;2-p.

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18

Gao, Yang, Xiu-Juan Jia, Sha Li, Yan-Bo Yu, Rong-Shun Wang та Xiu-Mei Pan. "Theoretical study on the singlet and triplet potential energy surfaces of NH (X3Σ−) + HCNO reaction". Theoretical Chemistry Accounts 127, № 1-2 (2010): 81–94. http://dx.doi.org/10.1007/s00214-009-0707-9.

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19

Lakshmanan, Sandhiya, Rene F. K. Spada, Francisco B. C. Machado, and William L. Hase. "Potential Energy Curves for Formation of the CH2O2 Criegee Intermediate on the 3CH2 + 3O2 Singlet and Triplet Potential Energy Surfaces." Journal of Physical Chemistry A 123, no. 41 (2019): 8968–75. http://dx.doi.org/10.1021/acs.jpca.9b07368.

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20

Zhang, Yunju, Yizhen Tang, and Bing He. "Computational study on the mechanisms and kinetics of the CH2BrO2 + ClO reaction in the atmosphere." RSC Advances 10, no. 41 (2020): 24308–18. http://dx.doi.org/10.1039/c9ra10511e.

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21

Qutub, S., M. Derouich, Y. N. Kalugina, H. Asiri, and F. Lique. "Effect of isotropic collisions with neutral hydrogen on the polarization of the CN solar molecule." Monthly Notices of the Royal Astronomical Society 491, no. 1 (2019): 1213–26. http://dx.doi.org/10.1093/mnras/stz3020.

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ABSTRACT In this work, we study the solar molecule CN, which presents conspicuous profiles of scattering polarization. We start by calculating accurate potential energy surfaces for the singlet and triplet electronic ground states in order to characterize the collisions between the CN molecule in its X 2Σ state and the hydrogen in its ground state 2S. The potential energy surfaces are included in the Schrödinger equation to obtain the scattering matrix and the probabilities of collisions. Depolarizing collisional rate coefficients are computed in the framework of the infinite order sudden appr

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22

JIN, LIN, YI-HONG DING, and JIAN WANG. "REACTION MECHANISM OF THE CCN RADICAL WITH NITROGEN DIOXIDE." Journal of Theoretical and Computational Chemistry 06, no. 04 (2007): 661–74. http://dx.doi.org/10.1142/s0219633607003295.

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The complex singlet and triplet potential energy surfaces (PESs) of the [ C 2 N 2 O 2] system are performed at the B3LYP and Gaussian-3//B3LYP levels in order to investigate the possibility of the carbyne radical CCN in removal of nitrogen dioxide. Thirty minimum isomers and 36 transition states are located. Starting from the very energy-rich reactant R CCN + NO 2, the terminal C -attack adduct NCCN ( O ) O (singlet at -48.6 and triplet at -48.1 kcal/mol) is first formed on both singlet and triplet PESs. Subsequently, the singlet NCCN ( O ) O takes an O -transfer to form the intermediate singl

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23

WENG, YA-NA, XIAO-JUAN YAN, and SHU-JIN LI. "THEORETICAL STUDY OF MECHANISM FOR THE ATMOSPHERIC REACTION CF3CHFO2 + NO." Journal of Theoretical and Computational Chemistry 12, no. 01 (2013): 1250101. http://dx.doi.org/10.1142/s0219633612501015.

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The mechanism of the reaction CF3CHFO2 + NO was investigated using ab initio and density functional theory (DFT). The optimized geometries for all stationary points on the reaction energy surface were calculated using MP2 and B3LYP methods with the aug-cc-pVDZ basis set. Single-point energy calculations were performed using the coupled cluster method with single, double and perturbative triple configurations, CCSD(T). The most important energy minima on the potential energy surface (PES) were found corresponding to two conformers of the peroxynitrite association adducts, cis- CF3CHFOONO and tr

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24

Schinke, R., and G. C. McBane. "Photodissociation of ozone in the Hartley band: Potential energy surfaces, nonadiabatic couplings, and singlet/triplet branching ratio." Journal of Chemical Physics 132, no. 4 (2010): 044305. http://dx.doi.org/10.1063/1.3299249.

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25

Shayan, Kolsoom, and Morteza Vahedpour. "Computational mechanistic study of methanol and molecular oxygen reaction on the triplet and singlet potential energy surfaces." Structural Chemistry 24, no. 4 (2012): 1051–62. http://dx.doi.org/10.1007/s11224-012-0128-6.

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26

Su, Ming-Der. "A Theoretical Characterization of the Photoisomerization Channels of 1,2-Cyclononadienes on both Singlet and Triplet Potential-Energy Surfaces." Chemistry - A European Journal 13, no. 35 (2007): 9957–72. http://dx.doi.org/10.1002/chem.200700646.

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27

Asgharzade, Somaie, and Morteza Vahedpour. "Mechanism and rate constants for ammonia photochemical oxidation with O2 on the singlet and triplet potential energy surfaces." Structural Chemistry 25, no. 4 (2013): 1057–65. http://dx.doi.org/10.1007/s11224-013-0375-1.

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28

Karami, Fereshte, and Morteza Vahedpour. "Computational mechanistic investigation of the gas phase C2H4 + CO reaction on the singlet and triplet potential energy surfaces." Journal of the Iranian Chemical Society 11, no. 3 (2013): 781–90. http://dx.doi.org/10.1007/s13738-013-0352-z.

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29

Naouai, Manel, Abdelhak Jrad, Ayda Badri, and Faouzi Najar. "Inelastic scattering of interstellar silyl cyanide (SiH3CN) by helium atoms : cross-sections and rate coefficients for A- and E-SiH3CN." Monthly Notices of the Royal Astronomical Society 507, no. 4 (2021): 5264–71. http://dx.doi.org/10.1093/mnras/stab2451.

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ABSTRACT Rotational inelastic scattering of silyl cyanide (SiH3CN) molecule with helium (He) atoms is investigated. Three-dimensional potential energy surface (3D-PES) for the SiH3CN–He interacting system is carried out. The ab initio 3D-PES is computed using explicitly correlated coupled cluster approach with single, double, and perturbative triple excitation CCSD(T)-F12a connected to augmented-correlation consistent-polarized valence triple zeta Gaussian basis set. A global minimum at (R = 6.35 bohr; θ = 90○; ϕ = 60○) with a well depth of 52.99 cm−1 is pointed out. Inelastic rotational cross

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30

Silva, Pedro J. "Refining the reaction mechanism of O2towards its co-substrate in cofactor-free dioxygenases." PeerJ 4 (December 20, 2016): e2805. http://dx.doi.org/10.7717/peerj.2805.

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Cofactor-less oxygenases perform challenging catalytic reactions between singlet co-substrates and triplet oxygen, in spite of apparently violating the spin-conservation rule. In 1-H-3-hydroxy-4-oxoquinaldine-2,4-dioxygenase, the active site has been suggested by quantum chemical computations to fine tune triplet oxygen reactivity, allowing it to interact rapidly with its singlet substrate without the need for spin inversion, and in urate oxidase the reaction is thought to proceed through electron transfer from the deprotonated substrate to an aminoacid sidechain, which then feeds the electron

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31

Nunes, Cláudio M., Luís P. Viegas, Samuel A. Wood, José P. L. Roque, Robert J. McMahon, and Rui Fausto. "Heavy‐Atom Tunneling Through Crossing Potential Energy Surfaces: Cyclization of a Triplet 2‐Formylarylnitrene to a Singlet 2,1‐Benzisoxazole." Angewandte Chemie 132, no. 40 (2020): 17775–80. http://dx.doi.org/10.1002/ange.202006640.

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32

Nunes, Cláudio M., Luís P. Viegas, Samuel A. Wood, José P. L. Roque, Robert J. McMahon, and Rui Fausto. "Heavy‐Atom Tunneling Through Crossing Potential Energy Surfaces: Cyclization of a Triplet 2‐Formylarylnitrene to a Singlet 2,1‐Benzisoxazole." Angewandte Chemie International Edition 59, no. 40 (2020): 17622–27. http://dx.doi.org/10.1002/anie.202006640.

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33

Asgharzade, Somaie, Morteza Vahedpour, and Hamed Douroudgari. "Theoretical study on the mechanism of the N2H4 plus O2 reaction on the singlet and triplet potential energy surfaces." Computational and Theoretical Chemistry 1104 (March 2017): 47–55. http://dx.doi.org/10.1016/j.comptc.2017.02.007.

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34

Aguilera-Porta, Neus, Giovanni Granucci, Jordi Munoz-Muriedas, and Inés Corral. "Unveiling the photophysics of thiourea from CASPT2/CASSCF potential energy surfaces and singlet/triplet excited state molecular dynamics simulations." Computational and Theoretical Chemistry 1151 (March 2019): 36–42. http://dx.doi.org/10.1016/j.comptc.2019.01.026.

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35

Cai, Zheng-Li, David J. Tozer, and Jeffrey R. Reimers. "Time-dependent density-functional determination of arbitrary singlet and triplet excited-state potential energy surfaces: Application to the water molecule." Journal of Chemical Physics 113, no. 17 (2000): 7084–96. http://dx.doi.org/10.1063/1.1312826.

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36

Froese, Robert D. J., and John D. Goddard. "The COS2potential energy surface: Aspects of the lowest singlet and triplet potential energy surfaces for the reaction of oxygen atoms with carbon disulfide." Journal of Chemical Physics 98, no. 7 (1993): 5566–78. http://dx.doi.org/10.1063/1.464903.

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37

Harvey, Jeremy N., Massimiliano Aschi, Helmut Schwarz, and Wolfram Koch. "The singlet and triplet states of phenyl cation. A hybrid approach for locating minimum energy crossing points between non-interacting potential energy surfaces." Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) 99, no. 2 (1998): 95–99. http://dx.doi.org/10.1007/s002140050309.

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38

Ou Yang, ShunLi, NanNan Wu, JingYao Liu, and XiangGang Han. "Theoretical Mechanism Study on the Reaction of FOO Radical with NO." Journal of Chemistry 2016 (2016): 1–6. http://dx.doi.org/10.1155/2016/5387853.

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The mechanism for the reaction of radical FOO with NO was investigated theoretically. The electronic structure information for the singlet potential energy surfaces (PES) was obtained at the MP2/6-311+G(2df) level of theory, and the single-point energies were refined by the CCSD(T)/6-311+G(2df) level. The rate constants as well as the pressure and temperature dependence of various product channels for the reaction are predicted. The calculated results show that starting from the energy-rich intermediateFOONOtp(IM1), at room temperature 298 K and at 1 Torr, FNO is the exclusive product which is

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39

Vincent, Mark A., and Ian H. Hillier. "Structures on the Singlet and Triplet O3H2 Potential Energy Surfaces: Implications for Photonucleation of Water in the Presence of Molecular Oxygen." Journal of Physical Chemistry 99, no. 10 (1995): 3109–13. http://dx.doi.org/10.1021/j100010a021.

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40

Langhoff, S. R., D. W. Schwenke, and H. Partridge. "Determination of opacity data bases for TiO and H2O." Symposium - International Astronomical Union 178 (1997): 295–303. http://dx.doi.org/10.1017/s007418090000944x.

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Current ab initio methods for determining potential energy surfaces are discussed in relation to the TiO and H2O molecules, both of which make important contributions to the opacity of M-type stars. For the TiO molecule we discuss the determination of the radiative lifetimes of the excited states and band oscillator strengths for both the triplet and singlet band systems. While the theoretical radiative lifetimes for TiO agree well with recent measurements, the band oscillator strengths differ significantly from those currently employed in opacity calculations. For the H2O molecule we discuss

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41

Buntine, Mark A., Chansik Lee, and Gregory F. Metha. "The lowest-lying excited singlet and triplet electronic states of propanal: an ab initio molecular orbital investigation of the potential energy surfaces." Physical Chemistry Chemical Physics 6, no. 4 (2004): 688. http://dx.doi.org/10.1039/b313777e.

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42

Mebel, A. M., A. Luna, M. C. Lin, and K. Morokuma. "A density functional study of the global potential energy surfaces of the [H,C,N,O] system in singlet and triplet states." Journal of Chemical Physics 105, no. 15 (1996): 6439–54. http://dx.doi.org/10.1063/1.472494.

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43

Cruz, Elso M., Xabier Lopez, Mirari Ayerbe, and Jesus M. Ugalde. "G2 Study of the Triplet and Singlet [H3, P2]+Potential Energy Surfaces. Mechanisms for the Reaction of P+(1D,3P) with PH3." Journal of Physical Chemistry A 101, no. 11 (1997): 2166–72. http://dx.doi.org/10.1021/jp962357o.

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44

Hoffmann, Alexander, and Sonja Herres-Pawlis. "Hiking on the potential energy surface of a functional tyrosinase model – implications of singlet, broken-symmetry and triplet description." Chem. Commun. 50, no. 4 (2014): 403–5. http://dx.doi.org/10.1039/c3cc46893c.

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45

Takayanagi, Toshiyuki, Yuya Watabe, and Takaaki Miyazaki. "Reduced-Dimensionality Quantum Dynamics Study of the 3Fe(CO)4 + H2 → 1FeH2(CO)4 Spin-inversion Reaction." Molecules 25, no. 4 (2020): 882. http://dx.doi.org/10.3390/molecules25040882.

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Many chemical reactions of transition metal compounds involve a change in spin state via spin inversion, which is induced by relativistic spin-orbit coupling. In this work, we theoretically study the efficiency of a typical spin-inversion reaction, 3Fe(CO)4 + H2 → 1FeH2(CO)4. Structural and vibrational information on the spin-inversion point, obtained through the spin-coupled Hamiltonian approach, is used to construct three degree-of-freedom potential energy surfaces and to obtain singlet-triplet spin-orbit couplings. Using the developed spin-diabatic potential energy surfaces in reduced dimen

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46

SÜLZLE, D., and C. CHANG. "VESH: A VERTICAL ENERGY SURFACE HOPPING PROCEDURE FOR DETERMINING STABLE ISOMERS OF POLYATOMIC MOLECULAR SYSTEMS." International Journal of Modern Physics C 10, no. 07 (1999): 1229–36. http://dx.doi.org/10.1142/s0129183199000991.

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We describe a heuristic algorithmic procedure by which a large number of points of minimal energy in configuration space of a polyatomic molecular system (isomers) can be determined. Making use of the intrinsic electronic structure energy scheme of the molecular system, the procedure is initiated from an arbitrary starting configuration and progresses via successive vertical spin, and/or charge state shifts with interposed optimization steps. In this systematic way, a great manifold of stable isomers not only on the ground state potential energy surface but also on excited spin and charge stat

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47

XU, FANG. "APPLICATIONS OF COLLISIONALLY EXCITED AUTOIONIZATION ELECTRON SPECTROSCOPY: CASE STUDIES OF Na ADSORPTION AND OXYGEN COADSORPTION ON METAL SURFACES." Modern Physics Letters B 09, no. 06 (1995): 319–41. http://dx.doi.org/10.1142/s0217984995000310.

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We discuss the mechanism and applications of the low energy collisionally excited projectile and target atom autoionization electron spectroscopy through illustration of the representative case studies of Na adsorption and O 2 coadsorption on polycrystalline Cr, Pt, and Al substrates using 700 eV Ne + ion impact. We show that it is possible to determine the surface electrostatic potentials with the detected electron kinetic energies, to monitor the evolution of the local valence charge distribution around the excitation sites with the coverage dependence of the Ne 2p 41 D -3 P singlet-to-tripl

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48

Khadri, F., A. Chefai, and K. Hammami. "Low-temperature rate constants and radiative transfer for rotational de-excitation of C5S by collision with He." Monthly Notices of the Royal Astronomical Society 498, no. 4 (2020): 5159–65. http://dx.doi.org/10.1093/mnras/staa2746.

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ABSTRACT The C5S molecule is the largest member of the series of sulphur-containing carbon chains CnS observed in space. Given the lack of data concerning this molecule, we computed rate coefficients of C5S(1Σ+) induced by collision with He. These rates are obtained for thermal temperature below 100 K by mean of a new two-dimensional potential energy surface (PES) calculated with the explicit correlated coupled cluster with single, double, and pertubative triple excitation (ccsd(t)-f12) ab initio approach and the aug-cc-pVTZ basis sets. The C5S–He PES presents three minimums of −59.726, −55.35

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49

Park, Won K., Joonho Park, Seung C. Park, Bastiaan J. Braams, Chao Chen, and Joel M. Bowman. "Quasiclassical trajectory calculations of the reaction C+C2H2→l-C3H, c-C3H+H, C3+H2 using full-dimensional triplet and singlet potential energy surfaces." Journal of Chemical Physics 125, no. 8 (2006): 081101. http://dx.doi.org/10.1063/1.2333487.

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50

Boyle, Jason M., David M. Bell, Scott L. Anderson, and A. A. Viggiano. "Reaction of HOD+with NO2: Effects of OD and OH Stretching, Bending, and Collision Energy on Reactions on the Singlet and Triplet Potential Surfaces." Journal of Physical Chemistry A 115, no. 7 (2011): 1172–85. http://dx.doi.org/10.1021/jp110523s.

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