Reaction Cross Section and Rate Constant Calculations for the D + H2(v=0,1) → HD + H Reaction on Three ab Initio Potential Energy Surfaces. A Quasiclassical Trajectory Study

1996 ◽  
Vol 100 (10) ◽  
pp. 4071-4083 ◽  
Author(s):  
F. J. Aoiz ◽  
L. Bañares ◽  
T. Díez-Rojo ◽  
V. J. Herrero ◽  
V. Sáez Rábanos
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Cross Section ◽  
Rate Constant ◽  
Reaction Cross Section ◽  
Potential Energy Surfaces ◽  
Reaction Cross ◽  
Energy Surfaces

An ab initio study of the potential energy surfaces for the collision between a Cs atom and an I2 molecule

2004 ◽  
Vol 82 (7) ◽  
pp. 1216-1222
Author(s):  
Xiaomin Sun ◽  
Dacheng Feng ◽  
Zhengting Cai ◽  
Wensheng Bian
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Cross Section ◽  
Potential Energy Surfaces ◽  
Ion Pair ◽  
Pair Formation ◽  
Nonadiabatic Coupling ◽  
Formation Cross Section ◽  
Ion Pair Formation ◽  
Energy Surfaces

For the Cs + I2 collision system, a systematic theoretical study is first reported using the ab initio method. Three of eight possible channels are considered. The nonadiabatic coupling between the covalent state and the ionic one is calculated from different angles, especially the T-shape collision. The complete ion-pair formation potential energy surfaces of the T-shape collision in two electronic states (ionic 2B2 state and covalent 2A1 state) and the reactive surface of the linear collision are constructed at the QCISD(T)/SDD level. The main features of potential energy surfaces, such as the minimum energy reaction path, the crossing radius (Rc), and energy minimum geometries, are analyzed. The cross section of this titled system is calculated based on the harpoon mechanism and compared with the available experimental data and those obtained for the M + I2 (M = Li, Na) systems.Key words: ab initio two-state potential energy surfaces, nonadiabatic coupling, ion-pair formation, cross section.

scholarly journals Global ab initio potential energy surfaces for the O2(Σ3g−)+O2(Σ3g−) interaction

2010 ◽  
Vol 133 (12) ◽  
pp. 124311 ◽  
Author(s):  
Massimiliano Bartolomei ◽  
Estela Carmona-Novillo ◽  
Marta I. Hernández ◽  
José Campos-Martínez ◽  
Ramón Hernández-Lamoneda
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Energy Surfaces

Intermolecular potential energy surfaces and spectra of Ne–HCN complex from ab initio calculations

2001 ◽  
Vol 114 (2) ◽  
pp. 764 ◽  
Author(s):  
Garold Murdachaew ◽  
Alston J. Misquitta ◽  
Robert Bukowski ◽  
Krzysztof Szalewicz
Keyword(s):  
Potential Energy ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Intermolecular Potential ◽  
Energy Surfaces

Quantum scattering on coupled ab initio potential energy surfaces for the Cl(2P)+HCl→ClH+Cl(2P) reaction

2000 ◽  
Vol 2 (4) ◽  
pp. 549-556 ◽  
Author(s):  
Thomas W. J. Whiteley ◽  
Abigail J. Dobbyn ◽  
J. N. L. Connor ◽  
George C. Schatz
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Quantum Scattering ◽  
Energy Surfaces
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