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Relevant bibliographies by topics / RRKM calculations

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Academic literature on the topic 'RRKM calculations'

Author: Grafiati

Published: 4 June 2021

Last updated: 11 February 2022

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Journal articles on the topic "RRKM calculations"

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Osterheld, Thomas H., Mark D. Allendorf, and Carl F. Melius. "Unimolecular Decomposition of Methyltrichlorosilane: RRKM Calculations." Journal of Physical Chemistry 98, no. 28 (1994): 6995–7003. http://dx.doi.org/10.1021/j100079a018.

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Deng, Wei-Qiao, Ke-Li Han, Ji-Ping Zhan, and Guo-Zhong He. "Ab initio and RRKM calculations of o-benzyne pyrolysis." Chemical Physics Letters 288, no. 1 (1998): 33–36. http://dx.doi.org/10.1016/s0009-2614(98)00258-9.

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Porfiriev, Denis P., Valeriy N. Azyazov, and Alexander M. Mebel. "Mechanism and kinetics of the oxidation of 1,3-butadien-1-yl (n-C4H5): a theoretical study." Physical Chemistry Chemical Physics 23, no. 15 (2021): 9198–210. http://dx.doi.org/10.1039/d1cp00567g.

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According to ab initio calculations of the potential energy surface combined with RRKM-ME calculations of rate constants and product branching ratios, the n-C<sub>4</sub>H<sub>5</sub> + O<sub>2</sub> reaction mostly produces 1-oxo-n-butadienyl + O and acrolein + HCO.

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Safaei, Zahra, Abolfazl Shiroudi, Ehsan Zahedi, and Mika Sillanpää. "Atmospheric oxidation reactions of imidazole initiated by hydroxyl radicals: kinetics and mechanism of reactions and atmospheric implications." Physical Chemistry Chemical Physics 21, no. 16 (2019): 8445–56. http://dx.doi.org/10.1039/c9cp00632j.

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The atmospheric oxidation mechanism of imidazole initiated by hydroxyl radicals is investigated via OH-addition and H-abstraction pathways by quantum chemistry calculations at the M06-2X/aug-cc-pVTZ level of theory coupled with reaction kinetics calculations using statistical Rice–Ramsperger–Kassel–Marcus (RRKM) theory and transition state theory (TST).

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Morozov, Alexander N., and Alexander M. Mebel. "Theoretical study of the reaction mechanism and kinetics of the phenyl + propargyl association." Physical Chemistry Chemical Physics 22, no. 13 (2020): 6868–80. http://dx.doi.org/10.1039/d0cp00306a.

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Potential energy surface for the phenyl + propargyl radical recombination reaction has been studied using high-level ab initio calculations and temperature- and pressure-dependent rate constants and product yields have been computed employing RRKM-ME.

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Dubnikova, Faina, and Assa Lifshitz. "Structural and Geometrical Isomerizations of Cyclopropane. Quantum Chemical and RRKM Calculations." Journal of Physical Chemistry A 102, no. 19 (1998): 3299–306. http://dx.doi.org/10.1021/jp980503f.

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Cui, Ganglong, and Weihai Fang. "Mechanistic Photodissociation of Glycolaldehyde: Insights from Ab Initio and RRKM Calculations." ChemPhysChem 12, no. 7 (2011): 1351–57. http://dx.doi.org/10.1002/cphc.201000968.

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Mai, Tam V. T., Minh V. Duong, Hieu T. Nguyen, and Lam K. Huynh. "Ab initio kinetics of the HOSO2 + 3O2 → SO3 + HO2 reaction." Physical Chemistry Chemical Physics 20, no. 9 (2018): 6677–87. http://dx.doi.org/10.1039/c7cp07704a.

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The detailed kinetic mechanism of the HOSO<sub>2</sub> + <sup>3</sup>O<sub>2</sub> reaction, which plays a pivotal role in the atmospheric oxidation of SO<sub>2</sub>, was investigated using accurate electronic structure calculations and novel master equation/Rice–Ramsperger–Kassel–Marcus (ME/RRKM) rate model.

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Parandaman, A., and B. Rajakumar. "Thermal Decomposition of 2-Pentanol: A Shock Tube Study and RRKM Calculations." Journal of Physical Chemistry A 120, no. 41 (2016): 8024–36. http://dx.doi.org/10.1021/acs.jpca.6b06386.

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González-Vázquez, Jesús, Antonio Fernández-Ramos, Emilio Martínez-Núñez, and Saulo A. Vázquez. "Dissociation of Difluoroethylenes. I. Global Potential Energy Surface, RRKM, and VTST Calculations." Journal of Physical Chemistry A 107, no. 9 (2003): 1389–97. http://dx.doi.org/10.1021/jp021901s.

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Dissertations / Theses on the topic "RRKM calculations"

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Souza, Luiz Augusto Gesteira de. "Cálculos usando métodos de estrutura eletrônica na obtenção de parâmetros cinéticos e termoquímicos." Universidade de São Paulo, 2003. http://www.teses.usp.br/teses/disponiveis/46/46132/tde-08022018-090432/.

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Cálculos usando métodos de estrutura eletrônica (Hartree-Fock, Mõller-Plesset de segunda ordem e DFT, B3LYP) foram efetuados pelo programa Gaussian98 em microcomputadores e estações de trabalho, com o objetivo de elucidar os canais de decomposição unimolecular de éter dietílico em fase gasosa e foram comparados com valores obtidos através de aproximações baseadas na mecânica estatística pela metodologia de Benson. O éter dietílico vem sendo usado como um aditivo para o óleo diesel e combustível alternativo e o conhecimento de suas vias vias de decomposição é fundamental nestas investigações. D

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Hsieh, Pey-Jen, and 謝佩真. "The Study of the Photoionization of Allene dimer by ab initio and RRKM Calculations." Thesis, 1999. http://ndltd.ncl.edu.tw/handle/15579713634063382974.

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碩士<br>國立臺灣大學<br>化學研究所<br>87<br>The photodissociation of allene dimer in the region of low excess ionization energy has been investigated. In the low-energy region, there are two reaction channels, dissociation channel and isomerization channel, according to the experimental results. Using ab initio calculations, the structures and energies of the species m/z=80 and 79 have been determined, as well as the transition states of these reactions. The isomerization channel calculation results were used to evaluate the rate constants by RRKM theory. Hence the relative populations of species m/z=80 we

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Lee, Hwa-yu, and 李華瑜. "Ab Initio Study of the Potential Energy Surface and the RRKM Calculations in the Reactions of Astrophysics." Thesis, 2001. http://ndltd.ncl.edu.tw/handle/05251559250879022569.

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博士<br>國立臺灣大學<br>化學研究所<br>89<br>The potential energy surface for the reactions of C(3Pj) with 1,3-butadiene, 1,2-butadiene and 2-butyne and the photodissociation of carbonyl cyanide have been investigated using the G2M method. We also employ RRKM and variational RRKM method to calculate their rate constants and branching ratio of products. The reactions of ground state atomic carbon with three C4H6 isomers 2-butyne, 1,2-butadiene, and 1,3- butadiene are studied in crossed molecular beam experiments to elucidate the reaction products and chemical dynamics to form C5H5 isomers - possible precurso

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Wang, I.-Ting, and 王乙婷. "1.The ab initio/RRKM calculations of O + C2H6 and O+ NH3 reactions2.A computational study of face selectivity of a reaction for adamantane derivatives." Thesis, 2002. http://ndltd.ncl.edu.tw/handle/91476784891502868664.

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碩士<br>國立臺灣師範大學<br>化學研究所<br>90<br>The O(1D)+C2H6 and NH3 reactions have been studied using ab initio/RRKM calculation to investigate possible formation mechanisms of various products in molecular beam collision-free environment. The calculations of relative branching ratios for various products formed through the insertion mechanism were carried out. The calculations for the O(1D)+C2H6 reaction gave the percentages of 4.4, 0.8, 7.9, 60.1, and 26.8 for the H, H2, OH, CH3, H2O formation channels, respectively. In the O(1D)+NH3 reaction, the percentages are 6.7, 86.8, 6.4 and 0.1 for the H, OH, H2

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黃錦旋. "Quantum Chemistry/RRKM Calculation of O(1D)+C2H5F and O(1D)+N2H4 Reactions." Thesis, 2005. http://ndltd.ncl.edu.tw/handle/17465920044103527037.

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碩士<br>國立臺灣師範大學<br>化學系在職進修碩士班<br>93<br>In the present thesis, we used Quantum Chemistry/RRKM calculation to examine the O(1D)+C2H5F and O(1D)+N2H4 reactions in molecular beam collision-free environment. The product branching ratio of various products formed through the insertion mechanisms of these two reactions are presented. In the O(1D)+C2H5F reaction, O(1D) can insert into a C−H bond to form activated 2-fluoroethanol and 1-fluoroethanol. The product branching ratio of activated 2-fluoroethanol decomposition are 58.5, 27.7, 9.6, 2.4, 1.2, 0.4, and 0.3% for the HF, CH2F, OH, H, H2O, H2, and F

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Jian-Yuan, Liang, and 梁家源. "Quantum Chemistry/RRKM Calculation of O(1D)+CH3OH and O(1D)+CH3NHNH2 Reactions." Thesis, 2005. http://ndltd.ncl.edu.tw/handle/02678210800807630581.

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碩士<br>國立臺灣師範大學<br>化學系<br>93<br>Abstract In this present thesis, we used Quantum chemistry / RRKM theory to examine the reactions of O(1D)+CH3OH and O(1D)+CH3NHNH2. Studies of the possible geometries of reactant, intermediates, transition states and various products, allow us to understand reaction mechanisms and paths. furthermore, rate constants and product branching ratios of reaction channels can be derived. In O(1D)+CH3OH reaction, experiments show that excited oxygen atom can insert into C-H and O-H bonds to form diol intermediate trans-CH2OHOH and peroxide intermediate CH3OOH, respective

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Hwang, Jiin-Shyuan, and 黃錦旋. "Quantum Chemistry/RRKM Calculation of O(1D)+C2H5F and O(1D)+N2H4 Reactions." Thesis, 2005. http://ndltd.ncl.edu.tw/handle/20800729530187892506.

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碩士<br>國立臺灣師範大學<br>化學系在職進修碩士學位班<br>93<br>In the present thesis, we used Quantum Chemistry/RRKM calculation to examine the O(1D)+C2H5F and O(1D)+N2H4 reactions in molecular beam collision-free environment. The product branching ratio of various products formed through the insertion mechanisms of these two reactions are presented. In the O(1D)+C2H5F reaction, O(1D) can insert into a CH bond to form activated 2-fluoroethanol and 1-fluoroethanol. The product branching ratio of activated 2-fluoroethanol decomposition are 58.5, 27.7, 9.6, 2.4, 1.2, 0.4, and 0.3% for the HF, CH2F, OH, H, H2O, H2, and

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Books on the topic "RRKM calculations"

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Henriksen, Niels Engholm, and Flemming Yssing Hansen. Unimolecular Reactions. Oxford University Press, 2018. http://dx.doi.org/10.1093/oso/9780198805014.003.0007.

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This chapter considers unimolecular reactions; photo-induced reactions, that is, true unimolecular reactions; and reactions initiated by collisional activation, that is, apparent unimolecular reactions where it is assumed that the time scales for activation and subsequent reaction are well separated. Elements of classical and quantum dynamical descriptions are discussed, including Slater theory and the quantum mechanical description of photo-induced reactions. Statistical theories aiming at the calculation of micro-canonical as well as canonical rate constants are discussed, including a detail

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Book chapters on the topic "RRKM calculations"

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Baer, Tomas, and William L. Hase. "Applications and Extensions of Statistical Theories." In Unimolecular Reaction Dynamics. Oxford University Press, 1996. http://dx.doi.org/10.1093/oso/9780195074949.003.0009.

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The RRKM rate constant as given by equation (6.73) in the previous chapter is expressed as a ratio of the sum of states in the transition state and the density of states in the reactant molecule. An accurate calculation of this rate constant requires that all vibrational anharmonicity and vibrational/rotational coupling be included in calculating the sum and density.

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Conference papers on the topic "RRKM calculations"

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Fedotov, Mikhail, Sergei Koveshnikov, and Viktor Korotitskiy. "BILAYER INSULATOR BASED DESIGN OF SELECTOR DEVICES FOR RESISTIVE MEMORY ARRAYS." In International Forum “Microelectronics – 2020”. Joung Scientists Scholarship “Microelectronics – 2020”. XIII International conference «Silicon – 2020». XII young scientists scholarship for silicon nanostructures and devices physics, material science, process and analysis. LLC MAKS Press, 2020. http://dx.doi.org/10.29003/m1643.silicon-2020/338-341.

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A theoretical calculation of the conductivity in bilayer dielectrics structures is performed. Optimal materials for creating a self-displaced selector device for resistive memory elements (RRAM) are determined by computer simulation of the VAC.

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Wei, Wei, Xichen Chuai, Nianduan Lu, et al. "Simulation of doping effect for HfOi-based RRAM based on first-principles calculations." In 2017 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD). IEEE, 2017. http://dx.doi.org/10.23919/sispad.2017.8085254.

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Traore, B., E. Vianello, G. Molas, et al. "On the forming-free operation of HfOx based RRAM devices: Experiments and ab initio calculations." In ESSDERC 2013 - 43rd European Solid State Device Research Conference. IEEE, 2013. http://dx.doi.org/10.1109/essderc.2013.6818846.

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Reports on the topic "RRKM calculations"

1

Osterheld, T. H., M. D. Allendorf, and C. F. Melius. Unimolecular decomposition of methyltrichlorosilane: RRKM calculations. Office of Scientific and Technical Information (OSTI), 1993. http://dx.doi.org/10.2172/10172713.

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