Rate Constant Determinations for HBO + F Channels from ab Initio Reaction Path Calculations

Maribel R. Soto

doi:10.1021/j100017a039

Rate Constant Determinations for HBO + F Channels from ab Initio Reaction Path Calculations

The Journal of Physical Chemistry ◽

10.1021/j100017a039 ◽

1995 ◽

Vol 99 (17) ◽

pp. 6540-6547 ◽

Cited By ~ 7

Author(s):

Maribel R. Soto

Keyword(s):

Ab Initio ◽

Rate Constant ◽

Reaction Path

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Ab Initio and DFT Direct Dynamics Studies on the Reaction Path and Rate Constant of the Hydrogen Abstraction Reaction: SiH3F + H → SiH2F + H2

The Journal of Physical Chemistry A ◽

10.1021/jp003460n ◽

2001 ◽

Vol 105 (16) ◽

pp. 3967-3972 ◽

Cited By ~ 7

Author(s):

Shen-Min Li ◽

Xin Yu ◽

Zhen-Feng Xu ◽

Ze-Sheng Li ◽

Chia-Chung Sun

Keyword(s):

Ab Initio ◽

Rate Constant ◽

Reaction Path ◽

Hydrogen Abstraction ◽

Direct Dynamics ◽

Abstraction Reaction ◽

Hydrogen Abstraction Reaction ◽

Ab Initio And Dft

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Ab initio study on reaction path and rate constant of the hydrogen atom abstraction reaction HNCO+N→NCO+NH

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(98)00255-3 ◽

1999 ◽

Vol 459 (1-3) ◽

pp. 37-46 ◽

Cited By ~ 10

Author(s):

Zhen-Feng Xu ◽

Chia-Chung Sun

Keyword(s):

Hydrogen Atom ◽

Ab Initio ◽

Rate Constant ◽

Reaction Path ◽

Hydrogen Atom Abstraction ◽

Ab Initio Study ◽

Abstraction Reaction

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Master equation lumping for multi-well potential energy surfaces: a bridge between ab initio based rate constant calculations and large kinetic mechanisms

Chemical Engineering Journal ◽

10.1016/j.cej.2021.129954 ◽

2021 ◽

pp. 129954

Author(s):

Luna Pratali Maffei ◽

Matteo Pelucchi ◽

Carlo Cavallotti ◽

Andrea Bertolino ◽

Tiziano Faravelli

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Master Equation ◽

Rate Constant ◽

Potential Energy Surfaces ◽

Kinetic Mechanisms ◽

Energy Surfaces

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ChemInform Abstract: AB INITIO CALCULATION OF THE REACTION PATH FOR THE ADDITION OF SINGLET (1A1) METHYLENE TO ETHYLENE

Chemischer Informationsdienst ◽

10.1002/chin.197833131 ◽

1978 ◽

Vol 9 (33) ◽

Author(s):

B. ZURAWSKI ◽

W. KUTZELNIGG

Keyword(s):

Ab Initio ◽

Ab Initio Calculation ◽

Reaction Path

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The NCO + NO Reaction Revisited: Ab Initio MO/VRRKM Calculations for Total Rate Constant and Product Branching Ratios

The Journal of Physical Chemistry A ◽

10.1021/jp002637a ◽

2000 ◽

Vol 104 (46) ◽

pp. 10807-10811 ◽

Cited By ~ 22

Author(s):

Rongshun Zhu ◽

M. C. Lin

Keyword(s):

Ab Initio ◽

Rate Constant ◽

Branching Ratios ◽

Total Rate ◽

Ab Initio Mo ◽

Product Branching

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ChemInform Abstract: An ab initio Determination of the Rate Constant for H2+ CN -→ H + HCN

Chemischer Informationsdienst ◽

10.1002/chin.198633121 ◽

1986 ◽

Vol 17 (33) ◽

Author(s):

A. F. WAGNER ◽

R. A. BAIR

Keyword(s):

Ab Initio ◽

Rate Constant

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Theoretical Study on the Reaction Path and Variational Rate Constant of the Reaction HNCO + NH → NCO + NH2

The Journal of Physical Chemistry A ◽

10.1021/jp972959n ◽

1998 ◽

Vol 102 (7) ◽

pp. 1194-1199 ◽

Cited By ~ 11

Author(s):

Zhen-Feng Xu ◽

Jia-Zhong Sun

Keyword(s):

Rate Constant ◽

Theoretical Study ◽

Reaction Path

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Ab initio AND CI STUDIES ON MECHANISM AND REACTION PATH OF THE PHOTOCHEMICAL REACTION FOR THE FORMATION OF NITROSOMETHANOL

Acta Physico-Chimica Sinica ◽

10.3866/pku.whxb19890317 ◽

1989 ◽

Vol 5 (03) ◽

pp. 340-347

Author(s):

Yu Jianguo ◽

◽

Liu Ruozhuang

Keyword(s):

Ab Initio ◽

Photochemical Reaction ◽

Reaction Path

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The Reaction Path and Variational Rate Constant of the Hydrogen Abstraction Reaction CH2O＋O[3P]→CHO＋OH

Acta Physico-Chimica Sinica ◽

10.3866/pku.whxb20020513 ◽

2002 ◽

Vol 18 (05) ◽

pp. 446-450

Author(s):

Li Hui-Ying ◽

◽

Feng Wen-Lin ◽

Ji Yong-Qiang ◽

...

Keyword(s):

Rate Constant ◽

Reaction Path ◽

Hydrogen Abstraction ◽

Abstraction Reaction ◽

Hydrogen Abstraction Reaction

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Ab initio calculation of the ground (1A′) potential energy surface and theoretical rate constant for the Si+O2→SiO+O reaction

The Journal of Chemical Physics ◽

10.1063/1.1594172 ◽

2003 ◽

Vol 119 (8) ◽

pp. 4237-4250 ◽

Cited By ~ 17

Author(s):

F. Dayou ◽

A. Spielfiedel

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Rate Constant ◽

Ab Initio Calculation ◽

Energy Surface

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