Quasiclassical Trajectory Calculations of the Rate Constant of the OH + HBr → Br + H2O Reaction Using a Full-Dimensional Ab Initio Potential Energy Surface Over the Temperature Range 5 to 500 K

Ab Initio ◽

Rate Constant ◽

Energy Surface ◽

Temperature Range ◽

Trajectory Calculations

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

10.1063/1.1594172 ◽

2003 ◽

Vol 119 (8) ◽

pp. 4237-4250 ◽

Cited By ~ 17

Author(s):

F. Dayou ◽

A. Spielfiedel

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Rate Constant ◽

Ab Initio Calculation ◽

Energy Surface

Rate constant calculations of the GeH4 + OH/OD → GeH3 + H2O/HOD reactions using an ab initio based full-dimensional potential energy surface

Physical Chemistry Chemical Physics ◽

10.1039/c6cp02986h ◽

2016 ◽

Vol 18 (25) ◽

pp. 16941-16949 ◽

Cited By ~ 11

Author(s):

J. Espinosa-Garcia ◽

C. Rangel ◽

J. C. Corchado

Keyword(s):

Potential Energy ◽

Saddle Point ◽

Ab Initio ◽

Rate Constant ◽

Energy Surface ◽

Entry And Exit ◽

Analytical Potential

2D representation of the analytical potential energy surface. The saddle point and the complexes in the entry and exit channels are included.

Rate constant for OH(Π2)+O(P3)→H(S2)+O2(Σg−3) reaction on an improved ab initio potential energy surface and implications for the interstellar oxygen problem

10.1063/1.2753484 ◽

2007 ◽

Vol 127 (2) ◽

pp. 024304 ◽

Cited By ~ 47

Author(s):

Chuanxiu Xu ◽

Daiqian Xie ◽

Pascal Honvault ◽

Shi Ying Lin ◽

Hua Guo

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Rate Constant ◽

Energy Surface

Accurate quantum mechanical calculations of differential and integral cross sections and rate constant for the O+OH reaction using an ab initio potential energy surface

10.1063/1.2812559 ◽

2008 ◽

Vol 128 (1) ◽

pp. 014303 ◽

Cited By ~ 51

Author(s):

Shi Ying Lin ◽

Hua Guo ◽

Pascal Honvault ◽

Chuanxiu Xu ◽

Daiqian Xie

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Rate Constant ◽

Cross Sections ◽

Energy Surface ◽

Quantum Mechanical ◽

Quantum Mechanical Calculations

Quasiclassical trajectory calculations of correlated product distributions for the F+CHD3(v1=0,1) reactions using an ab initio potential energy surface

10.1063/1.3276633 ◽

2009 ◽

Vol 131 (24) ◽

pp. 244302 ◽

Cited By ~ 154

Author(s):

Gábor Czakó ◽

Joel M. Bowman

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Energy Surface ◽

Trajectory Calculations ◽

Product Distributions

Communication: Prediction of the rate constant of bimolecular hydrogen exchange in the water dimer using an ab initio potential energy surface

10.1063/1.3481579 ◽

2010 ◽

Vol 133 (11) ◽

pp. 111103 ◽

Cited By ~ 6

Author(s):

Yimin Wang ◽

Joel M. Bowman ◽

Xinchuan Huang

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Rate Constant ◽

Hydrogen Exchange ◽

Energy Surface ◽

Water Dimer

Dynamics of the Cl+D2 reaction: a comparison of crossed molecular beam experiments with quasi-classical trajectory calculations on a new ab initio potential energy surface

Chemical Physics Letters ◽

10.1016/s0009-2614(00)00947-7 ◽

2000 ◽

Vol 328 (4-6) ◽

pp. 500-508 ◽

Cited By ~ 27

Author(s):

Nadia Balucani ◽

Laura Cartechini ◽

Piergiorgio Casavecchia ◽

Gian Gualberto Volpi ◽

F.Javier Aoiz ◽

...

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Molecular Beam ◽

Energy Surface ◽

Classical Trajectory ◽

Trajectory Calculations ◽

Crossed Molecular Beam

Publisher’s Note: “A new ab initio potential-energy surface for NH2(X2A″) and quantum studies of NH2 vibrational spectrum and rate constant for the N(D2)+H2→NH+H reaction” [J. Chem. Phys. 128, 224316 (2008)]

10.1063/1.2985811 ◽

2008 ◽

Vol 129 (12) ◽

pp. 129902 ◽

Cited By ~ 1

Author(s):

Shulan Zhou ◽

Daiqian Xie ◽

Shi Ying Lin ◽

Hua Guo

Keyword(s):

Potential Energy ◽

Vibrational Spectrum ◽

Ab Initio ◽

Rate Constant ◽

Energy Surface ◽

Chem Phys

An accurate, global, ab initio potential energy surface for the H + 3 molecule

Molecular Physics ◽

10.1080/002689700162540 ◽

2000 ◽

Vol 98 (5) ◽

pp. 261-273 ◽

Cited By ~ 10

Author(s):

Oleg L. Polyansky, Rita Prosmiti, Wim Kl

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Energy Surface

AB INITIO EXPLORATION OF THE POTENTIAL ENERGY SURFACE OF THE O2-SO2 OPEN-SHELL COMPLEX.

Proceedings of the 71st International Symposium on Molecular Spectroscopy ◽

10.15278/isms.2016.tk12 ◽

2016 ◽

Author(s):

Wafaa Fawzy ◽

Jon Hougen

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Energy Surface ◽

Open Shell