G2 ab initio calculations on the thermochemistry of phosphorus-nitrogenohydrogen [P,N,Hn] (n = 0-2) and [P,N,Hn]+ (n = 0-3) species and on the potential energy surfaces of [P,N,H3]+ singlet- and triplet-state cations

1993 ◽  
Vol 97 (25) ◽  
pp. 6607-6615 ◽  
Author(s):  
M. Esseffar ◽  
A. Luna ◽  
O. Mo ◽  
M. Yanez
Keyword(s):  
Potential Energy ◽  
Triplet State ◽  
Ab Initio Calculations ◽  
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

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.

Sign in / Sign up

Export Citation Format

Share Document