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Relevant bibliographies by topics / Singlet and Triplet Potential Energy Surfaces (PES)

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Journal articles

Academic literature 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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Journal articles on the topic "Singlet and Triplet Potential Energy Surfaces (PES)"

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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