An ab initio study of ion-pair formation from the third 1A′ state of ArHCl

2002 ◽  
Vol 363 (5-6) ◽  
pp. 429-434 ◽  
Author(s):  
Tadashi Sato ◽  
Katsuyuki Nobusada ◽  
Kiyoshi Tanaka
Keyword(s):  
Ab Initio ◽  
Ion Pair ◽  
Pair Formation ◽  
Ab Initio Study ◽  
The Third ◽  
Ion Pair Formation

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.

Ab initio Models for Six-Center Multiple Proton Exchange and Ion Pair Formation Assisted by Lewis Acids

2000 ◽  
Vol 6 (9) ◽  
pp. 563-574 ◽  
Author(s):  
Nicolaas J. R. van Eikema Hommes ◽  
Dietmar Heidrich ◽  
Paul von Ragu� Schleyer
Keyword(s):  
Ab Initio ◽  
Lewis Acids ◽  
Ion Pair ◽  
Pair Formation ◽  
Proton Exchange ◽  
Ion Pair Formation ◽  
Ab Initio Models

Extraction of organic acids by ion-pair formation with tri-n-octylamine

1985 ◽  
Vol 178 ◽  
pp. 189-195 ◽  
Author(s):  
M. Puttemans ◽  
L. Dryon ◽  
D.L. Massart
Keyword(s):  
Organic Acids ◽  
Ion Pair ◽  
Pair Formation ◽  
Ion Pair Formation

Charge-transfer stabilization of molecular bicimers: ion pair formation in diarylmethanes

1988 ◽  
Vol 92 (7) ◽  
pp. 1703-1705 ◽  
Author(s):  
R. J. Locke ◽  
Steve H. Modiano ◽  
E. C. Lim
Keyword(s):  
Charge Transfer ◽  
Ion Pair ◽  
Pair Formation ◽  
Ion Pair Formation
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