Ab initio investigation on the reaction path and rate for the gas-phase reaction of HO + H2O ? H2O + OH

Tadafumi Uchimaru; Asit K. Chandra; Seiji Tsuzuki; Masaaki Sugie; Akira Sekiya

doi:10.1002/jcc.10327

Ab initio investigation on the reaction path and rate for the gas-phase reaction of HO + H2O ? H2O + OH

Journal of Computational Chemistry ◽

10.1002/jcc.10327 ◽

2003 ◽

Vol 24 (13) ◽

pp. 1538-1548 ◽

Cited By ~ 29

Author(s):

Tadafumi Uchimaru ◽

Asit K. Chandra ◽

Seiji Tsuzuki ◽

Masaaki Sugie ◽

Akira Sekiya

Keyword(s):

Ab Initio ◽

Gas Phase ◽

Reaction Path ◽

Phase Reaction ◽

Gas Phase Reaction

Ab initio molecular dynamics simulations of the gas-phase reaction of hydroxyl radical with nitrogen dioxide radical

Chemical Physics Letters ◽

10.1016/s0009-2614(98)01102-6 ◽

1998 ◽

Vol 297 (3-4) ◽

pp. 205-210 ◽

Cited By ~ 18

Author(s):

Karel Doclo ◽

Ursula Röthlisberger

Keyword(s):

Molecular Dynamics ◽

Nitrogen Dioxide ◽

Hydroxyl Radical ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Gas Phase ◽

Ab Initio Molecular Dynamics ◽

Phase Reaction ◽

Gas Phase Reaction ◽

Dynamics Simulations

Comparative ab initio MO investigation on the reactivity of the three NH(a 1 Δ), NH(X 3 Σ − ) and NH 2 (X̃ 2 B 1 ) radical species in their bimolecular abstraction gas-phase reaction with the HN 3 molecule

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(00)00452-8 ◽

2000 ◽

Vol 531 (1-3) ◽

pp. 283-299 ◽

Cited By ~ 25

Author(s):

E Henon ◽

F Bohr

Keyword(s):

Ab Initio ◽

Gas Phase ◽

Phase Reaction ◽

Radical Species ◽

Gas Phase Reaction ◽

Ab Initio Mo

Gas-phase reaction of silyl and trimethylsilyl anions. The formation of silicon-oxygen and silicon-sulfur bonds. A flowing afterglow and ab initio study

Journal of the American Chemical Society ◽

10.1021/ja00281a055 ◽

1986 ◽

Vol 108 (21) ◽

pp. 6794-6800 ◽

Cited By ~ 18

Author(s):

John C. Sheldon ◽

John H. Bowie ◽

Charles H. DePuy ◽

Robert. Damrauer

Keyword(s):

Ab Initio ◽

Gas Phase ◽

Phase Reaction ◽

Ab Initio Study ◽

Flowing Afterglow ◽

Gas Phase Reaction ◽

Silicon Oxygen

On the cis -> trans isomerization of the square-planar [Pt(Cl)(SnCl3)(PH3)2] compound: ab initio gas phase reaction mechanism and solvent effects using continuum models

Journal of the Brazilian Chemical Society ◽

10.1590/s0103-50532000000200003 ◽

2000 ◽

Vol 11 (2) ◽

Cited By ~ 7

Author(s):

Willian R. Rocha ◽

Wagner B. de Almeida

Keyword(s):

Reaction Mechanism ◽

Ab Initio ◽

Gas Phase ◽

Solvent Effects ◽

Continuum Models ◽

Phase Reaction ◽

Gas Phase Reaction ◽

Trans Isomerization ◽

Square Planar

Ab initio variational transition‐state‐theory reaction‐rate calculations for the gas‐phase reaction H+HNO→H2+NO

The Journal of Chemical Physics ◽

10.1063/1.463501 ◽

1992 ◽

Vol 97 (10) ◽

pp. 7287-7296 ◽

Cited By ~ 49

Author(s):

Maribel R. Soto ◽

Michael Page

Keyword(s):

Transition State ◽

Ab Initio ◽

Gas Phase ◽

Transition State Theory ◽

Reaction Rate ◽

State Theory ◽

Phase Reaction ◽

Variational Transition State Theory ◽

Gas Phase Reaction ◽

Variational Transition State

Theoretical Studies of Eliminations. 5. Intermolecular vs Intramolecular Eliminations: An ab Initio Study of the Gas-Phase Reaction of NH2-with CH3CH2SCH3

The Journal of Organic Chemistry ◽

10.1021/jo961482t ◽

1996 ◽

Vol 61 (26) ◽

pp. 9430-9433 ◽

Cited By ~ 5

Author(s):

Scott Gronert ◽

Peter Freed

Keyword(s):

Ab Initio ◽

Gas Phase ◽

Theoretical Studies ◽

Phase Reaction ◽

Ab Initio Study ◽

Gas Phase Reaction

The gas-phase reaction of silylene with acetaldehyde. Part 1. Direct rate studies, isotope effects, RRKM modelling and ab initio studies of the potential energy surface

Physical Chemistry Chemical Physics ◽

10.1039/b009600h ◽

2001 ◽

Vol 3 (12) ◽

pp. 2343-2351 ◽

Cited By ~ 24

Author(s):

R. Becerra ◽

J. P. Cannady ◽

R. Walsh

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Gas Phase ◽

Energy Surface ◽

Isotope Effects ◽

Phase Reaction ◽

Gas Phase Reaction

A Combined Crossed Beam and Ab Initio Investigation of the Gas Phase Reaction of Dicarbon Molecules (C2; X1Σg+/a3Πu) with Propene (C3H6; X1A′): Identification of the Resonantly Stabilized Free Radicals 1- and 3-Vinylpropargyl

The Journal of Physical Chemistry A ◽

10.1021/jp402700j ◽

2013 ◽

Vol 117 (46) ◽

pp. 11783-11793 ◽

Cited By ~ 14

Author(s):

Beni B. Dangi ◽

Surajit Maity ◽

Ralf I. Kaiser ◽

Alexander M. Mebel

Keyword(s):

Free Radicals ◽

Ab Initio ◽

Gas Phase ◽

Phase Reaction ◽

Gas Phase Reaction

Ab initio MO investigation of the gas-phase reaction sulfur trioxide + water .fwdarw. sulfuric acid

The Journal of Physical Chemistry ◽

10.1021/j100263a023 ◽

1985 ◽

Vol 89 (17) ◽

pp. 3689-3693 ◽

Cited By ~ 41

Author(s):

T. S. Chen ◽

Patricia L. M. Plummer

Keyword(s):

Sulfuric Acid ◽

Ab Initio ◽

Gas Phase ◽

Sulfur Trioxide ◽

Phase Reaction ◽

Gas Phase Reaction ◽

Ab Initio Mo

Classical Trajectory Studies of Gas Phase Reaction Dynamics and Kinetics Using Ab initio Potential Energy Surfaces

Supercomputer Algorithms for Reactivity, Dynamics and Kinetics of Small Molecules ◽

10.1007/978-94-009-0945-8_22 ◽

1989 ◽

pp. 367-382 ◽

Cited By ~ 10

Author(s):

Richard L. Jaffe ◽

Merle D. Pattengill ◽

David W. Schwenke

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Gas Phase ◽

Potential Energy Surfaces ◽

Reaction Dynamics ◽

Classical Trajectory ◽

Phase Reaction ◽

Gas Phase Reaction ◽

Energy Surfaces