Mechanism and Interpolated Variational Transition State Rate Constant for the Reaction of Atomic H with Monoethylsilane†

Qingzhu Zhang; Yueshu Gu; Shaokun Wang

doi:10.1021/jp030063e

Mechanism and Interpolated Variational Transition State Rate Constant for the Reaction of Atomic H with Monoethylsilane†

The Journal of Physical Chemistry A ◽

10.1021/jp030063e ◽

2003 ◽

Vol 107 (40) ◽

pp. 8295-8301 ◽

Cited By ~ 2

Author(s):

Qingzhu Zhang ◽

Yueshu Gu ◽

Shaokun Wang

Keyword(s):

Transition State ◽

Rate Constant ◽

State Rate ◽

Variational Transition State

Download Full-text

Anharmonic Semiclassical Variational Transition-State Theory Rate Constant Model for H Atom Association with Different Sites on the Diamond {111} Surface†

The Journal of Physical Chemistry A ◽

10.1021/jp003826w ◽

2001 ◽

Vol 105 (11) ◽

pp. 2453-2457 ◽

Cited By ~ 1

Author(s):

Kihyung Song ◽

William L. Hase

Keyword(s):

Transition State ◽

Rate Constant ◽

Transition State Theory ◽

State Theory ◽

Variational Transition State Theory ◽

Variational Transition State

Download Full-text

Thermal rate constant for hydrogen atom + methyl radical .fwdarw. methane recombination. 3. Comparison of experiment and canonical variational transition state theory

Journal of the American Chemical Society ◽

10.1021/ja00244a010 ◽

1987 ◽

Vol 109 (10) ◽

pp. 2916-2922 ◽

Cited By ~ 83

Author(s):

William L. Hase ◽

Sandra L. Mondro ◽

Ronald J. Duchovic ◽

David M. Hirst

Keyword(s):

Hydrogen Atom ◽

Transition State ◽

Rate Constant ◽

Transition State Theory ◽

State Theory ◽

Methyl Radical ◽

Variational Transition State Theory ◽

Thermal Rate Constant ◽

Variational Transition State

Download Full-text

Variational transition state theory evaluation of the rate constant for proton transfer in a polar solvent

The Journal of Chemical Physics ◽

10.1063/1.1409953 ◽

2001 ◽

Vol 115 (18) ◽

pp. 8460-8480 ◽

Cited By ~ 42

Author(s):

Robin P. McRae ◽

Gregory K. Schenter ◽

Bruce C. Garrett ◽

Zoran Svetlicic ◽

Donald G. Truhlar

Keyword(s):

Proton Transfer ◽

Transition State ◽

Rate Constant ◽

Transition State Theory ◽

Polar Solvent ◽

State Theory ◽

Variational Transition State Theory ◽

Theory Evaluation ◽

Variational Transition State

Download Full-text

The reactions CHnD4−n+OH→P and CH4+OD→CH3+HOD as a test of current direct dynamics computational methods to determine variational transition-state rate constants. I.

The Journal of Chemical Physics ◽

10.1063/1.1335655 ◽

2001 ◽

Vol 114 (5) ◽

pp. 2154-2165 ◽

Cited By ~ 26

Author(s):

Laura Masgrau ◽

Àngels González-Lafont ◽

José M. Lluch

Keyword(s):

Transition State ◽

Computational Methods ◽

Rate Constants ◽

Direct Dynamics ◽

State Rate ◽

Variational Transition State

Download Full-text

Unimolecular Decomposition of Formaldehyde: H2CO → H2+ CO. Part I: Ab Initio Reaction Path and Variational Transition State Rate Constants

The Journal of Physical Chemistry A ◽

10.1021/jp982962m ◽

1998 ◽

Vol 102 (52) ◽

pp. 10805-10812 ◽

Cited By ~ 15

Author(s):

Leila M. M. de A. Martins ◽

Graciela Arbilla ◽

Edilson C. da Silva

Keyword(s):

Transition State ◽

Ab Initio ◽

Rate Constants ◽

Reaction Path ◽

Unimolecular Decomposition ◽

State Rate ◽

Variational Transition State

Download Full-text

Interpolated variational transition-state theory and semiclassical tunneling calculations of the rate constant of the reaction hydroxyl + ethane at 200-3000 K

The Journal of Physical Chemistry ◽

10.1021/j100054a023 ◽

1994 ◽

Vol 98 (3) ◽

pp. 875-886 ◽

Cited By ~ 46

Author(s):

Vasilios S. Melissas ◽

Donald G. Truhlar

Keyword(s):

Transition State ◽

Rate Constant ◽

Transition State Theory ◽

State Theory ◽

Variational Transition State Theory ◽

Semiclassical Tunneling ◽

Variational Transition State

Download Full-text

Variational Transition-State Theory Rate Constant Calculations with Multidimensional Tunneling Corrections of the Reaction of Acetone with OH

The Journal of Physical Chemistry A ◽

10.1021/jp021181p ◽

2002 ◽

Vol 106 (48) ◽

pp. 11760-11770 ◽

Cited By ~ 22

Author(s):

Laura Masgrau ◽

Àngels González-Lafont ◽

José M. Lluch

Keyword(s):

Transition State ◽

Rate Constant ◽

Transition State Theory ◽

State Theory ◽

Variational Transition State Theory ◽

Multidimensional Tunneling ◽

Variational Transition State

Download Full-text

Reaction path and variational transition state theory rate constant for Li++H2O→Li+(H2O) association

The Journal of Chemical Physics ◽

10.1063/1.450088 ◽

1986 ◽

Vol 84 (7) ◽

pp. 3783-3787 ◽

Cited By ~ 23

Author(s):

Sandra L. Mondro ◽

Scott Vande Linde ◽

William L. Hase

Keyword(s):

Transition State ◽

Rate Constant ◽

Transition State Theory ◽

Reaction Path ◽

State Theory ◽

Variational Transition State Theory ◽

Variational Transition State

Download Full-text

Variational transition state rate constants for the reaction O(3P) + O3(1A1) → 2O2(X3Σg−)

Chemical Physics Letters ◽

10.1016/0009-2614(95)00698-4 ◽

1995 ◽

Vol 242 (1-2) ◽

pp. 68-74 ◽

Cited By ~ 17

Author(s):

N. Balakrishnan ◽

G.D. Billing

Keyword(s):

Transition State ◽

Rate Constants ◽

State Rate ◽

Variational Transition State

Download Full-text

Interpolated variational transition state theory and tunneling calculations of the rate constant of the reaction OH+CH4 at 223–2400 K

The Journal of Chemical Physics ◽

10.1063/1.465401 ◽

1993 ◽

Vol 99 (2) ◽

pp. 1013-1027 ◽

Cited By ~ 80

Author(s):

Vasilios S. Melissas ◽

Donald G. Truhlar

Keyword(s):

Transition State ◽

Rate Constant ◽

Transition State Theory ◽

State Theory ◽

Variational Transition State Theory ◽

Variational Transition State

Download Full-text