Ab-initio classical trajectory study the dissociation of ClN3: The pathway lead to cyclic-N3

Ab initio classical trajectory simulations show that diazenes isomerize via out-of-plane torsion and not in-plane inversion due to a centrifugal barrier.

Download Full-text

Single Transition State Serves Two Mechanisms. Ab Initio Classical Trajectory Calculations of the Substitution−Electron Transfer Branching Ratio in CH2O•-+ CH3Cl

The Journal of Physical Chemistry A ◽

10.1021/jp046827n ◽

2004 ◽

Vol 108 (40) ◽

pp. 8526-8532 ◽

Cited By ~ 22

Author(s):

Jie Li ◽

Xiaosong Li ◽

Sason Shaik ◽

H. Bernhard Schlegel

Keyword(s):

Electron Transfer ◽

Transition State ◽

Ab Initio ◽

Branching Ratio ◽

Classical Trajectory ◽

Trajectory Calculations ◽

Single Transition

Download Full-text

Quasi-Classical Trajectory Study of the HO + CO → H + CO2Reaction on a New ab Initio Based Potential Energy Surface

The Journal of Physical Chemistry A ◽

10.1021/jp302278r ◽

2012 ◽

Vol 116 (21) ◽

pp. 5057-5067 ◽

Cited By ~ 45

Author(s):

Jun Li ◽

Changjian Xie ◽

Jianyi Ma ◽

Yimin Wang ◽

Richard Dawes ◽

...

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Energy Surface ◽

Classical Trajectory

Download Full-text

Ab initio molecular dynamics studies of the photodissociation of formaldehyde, H2CO→H2+CO: Direct classical trajectory calculations by MP2 and density functional theory

The Journal of Chemical Physics ◽

10.1063/1.1323503 ◽

2000 ◽

Vol 113 (22) ◽

pp. 10062-10067 ◽

Cited By ~ 95

Author(s):

Xiaosong Li ◽

John M. Millam ◽

H. Bernhard Schlegel

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Classical Trajectory ◽

Ab Initio Molecular Dynamics ◽

Functional Theory ◽

Trajectory Calculations

Download Full-text

Glyoxal photodissociation. II. An ab initio direct classical trajectory study of C2H2O2→CO+H2CO

The Journal of Chemical Physics ◽

10.1063/1.1404141 ◽

2001 ◽

Vol 115 (15) ◽

pp. 6907-6912 ◽

Cited By ~ 17

Author(s):

Xiaosong Li ◽

John M. Millam ◽

H. Bernhard Schlegel

Keyword(s):

Ab Initio ◽

Classical Trajectory

Download Full-text

Dynamics of the vibrational mode-specific proton transfer reaction NH3+(ν1) + NH3 → NH2 + NH4+: ab initio MO and classical trajectory studies

Chemical Physics ◽

10.1016/0301-0104(96)00205-4 ◽

1996 ◽

Vol 211 (1-3) ◽

pp. 305-312 ◽

Cited By ~ 9

Author(s):

Hiroto Tachikawa

Keyword(s):

Proton Transfer ◽

Ab Initio ◽

Transfer Reaction ◽

Vibrational Mode ◽

Proton Transfer Reaction ◽

Classical Trajectory ◽

Ab Initio Mo

Download Full-text

Distribution of reaction products (theory). VII. D+ + H2 → DH + H+ using an ab initio potential-energy surface

Canadian Journal of Chemistry ◽

10.1139/v69-681 ◽

1969 ◽

Vol 47 (21) ◽

pp. 4097-4099 ◽

Cited By ~ 61

Author(s):

I. G. Csizmadia ◽

J. C. Polanyi ◽

A. C. Roach ◽

W. H. Wong

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Energy Surface ◽

Three Dimensional ◽

Classical Trajectory ◽

Reaction Products ◽

Trajectory Calculation

A three-dimensional classical trajectory calculation has been made of the dynamics of the reaction D+ + H2 → DH + H+. In contrast to earlier trajectory studies the potential-energy surface was obtained ab initio, consequently the results have predictive interest.

Download Full-text