Ab initio calculations of potential energy surfaces in the complex plane. I. General theory and one‐electron example

1973 ◽  
Vol 59 (4) ◽  
pp. 1959-1973 ◽  
Author(s):  
Keiji Morokuma ◽  
Thomas F. George
Keyword(s):  
General Theory ◽  
Potential Energy ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Complex Plane ◽  
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

Calculations of potential energy surfaces in the complex plane. IV. Ab initio surfaces for H3+

1974 ◽  
Vol 61 (11) ◽  
pp. 4717-4725 ◽  
Author(s):  
Richard L. Jaffe ◽  
Keiji Morokuma ◽  
Thomas F. George
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Complex Plane ◽  
Potential Energy Surfaces ◽  
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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