Ab Initio Calculations and Modeling of Three-Dimensional Adiabatic and Diabatic Potential Energy Surfaces of Br(2P)···H2(1Σ+) Pre-Reactive Complex

2002 ◽  
Vol 106 (32) ◽  
pp. 7362-7368 ◽  
Author(s):  
Jacek Kłos ◽  
Grzegorz Chałasiński ◽  
M. M. Szczȩśniak
Keyword(s):  
Potential Energy ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Three Dimensional ◽  
Reactive Complex ◽  
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

Potentialflächen angeregter Zustände von H3 / Potential-Energy Surfaces for Excited States of H3

1970 ◽  
Vol 25 (8-9) ◽  
pp. 1265-1269 ◽  
Author(s):  
E. Frenkel
Keyword(s):  
Potential Energy ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Excited States ◽  
Potential Energy Surfaces ◽  
Energy Surfaces

Abstract Ab-initio calculations for low-lying states of H3 in C2v and D∞h symmetry are reported. It is shown that the potential energy surfaces of some states dissociating to H2(X, 1Σg+) and H (n = 2) possess deep minima in D3h symmetry. The results are used to discuss recent experiments on the reaction of H2 with metastable H.

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