A fully state- and angle-resolved study of the H+HD→D+H2 reaction: Comparison of a molecular beam experiment to ab initio quantum reaction dynamics

2002 ◽  
Vol 117 (18) ◽  
pp. 8341-8361 ◽  
Author(s):  
Sheng Der Chao ◽  
Steven A. Harich ◽  
Dong Xu Dai ◽  
Chia C. Wang ◽  
Xueming Yang ◽  
...  
Keyword(s):  
Ab Initio ◽  
Molecular Beam ◽  
Reaction Dynamics ◽  
Beam Experiment ◽  
Quantum Reaction

Quantum reaction dynamics of O(3P)+HCl on a new ab initio potential energy surface

2000 ◽  
Vol 113 (3) ◽  
pp. 1018-1026 ◽  
Author(s):  
Katsuyuki Nobusada ◽  
Hiroki Nakamura ◽  
Yongjing Lin ◽  
B. Ramachandran
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Reaction Dynamics ◽  
Quantum Reaction

The F+H2→HF+H reaction: classical and quantum reaction dynamics on a new collinear ab initio surface

1991 ◽  
Vol 184 (1-3) ◽  
pp. 159-167 ◽  
Author(s):  
James S. Wright ◽  
Richard J. Williams ◽  
Robert E. Wyatt
Keyword(s):  
Ab Initio ◽  
Reaction Dynamics ◽  
Quantum Reaction

Inversion Motion and S1Equilibrium Geometry of 4-Fluoroaniline:  Molecular Beam High-Resolution Spectroscopy and ab Initio Calculations

1999 ◽  
Vol 103 (45) ◽  
pp. 8946-8951 ◽  
Author(s):  
M. Becucci ◽  
E. Castellucci ◽  
I. López-Tocón ◽  
G. Pietraperzia ◽  
P. R. Salvi ◽  
...  
Keyword(s):  
High Resolution ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Molecular Beam ◽  
High Resolution Spectroscopy

On theJ-Shift Approximation in Quantum Reaction Dynamics

1999 ◽  
Vol 103 (34) ◽  
pp. 6715-6720 ◽  
Author(s):  
Katsuyuki Nobusada ◽  
Hiroki Nakamura
Keyword(s):  
Reaction Dynamics ◽  
Quantum Reaction

Insight into the halogen-bond nature of noble gas-chlorine systems by molecular beam scattering experiments, ab initio calculations and charge displacement analysis

2019 ◽  
Vol 21 (14) ◽  
pp. 7330-7340 ◽  
Author(s):  
Francesca Nunzi ◽  
Diego Cesario ◽  
Leonardo Belpassi ◽  
Francesco Tarantelli ◽  
Luiz F. Roncaratti ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Molecular Beam ◽  
Halogen Bond ◽  
Noble Gas ◽  
Molecular Beam Scattering ◽  
Beam Scattering ◽  
Charge Displacement ◽  
Insight Into

A weak halogen bond, together with charge transfer from a noble gas to Cl2, characterizes the intermolecular interaction between a noble gas atom and Cl2 in a collinear configuration.

Reaction dynamics of H2 on Si. Ab initio supported model calculations

2008 ◽  
Vol 83 (5-6) ◽  
pp. 263-336 ◽  
Author(s):  
Wilhelm Brenig ◽  
Eckhard Pehlke
Keyword(s):  
Ab Initio ◽  
Reaction Dynamics ◽  
Model Calculations
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