Author(s):
Poveda, L. A. 
; Varandas, A. J. C.
Date: 2003
Persistent ID: http://hdl.handle.net/10316/10366
Origin: Estudo Geral - Universidade de Coimbra
Document details
Accurate Single-Valued Double Many-Body Expansion Potential Energy Surface for ...
Description
A single-valued double many-body expansion potential energy surface is reported for ground-state HN2 by fitting accurate ab initio energies that have been suitably corrected by scaling for the H−N2 and N−NH regions. The energies of 900 geometries have been calculated at the multireference configuration interaction level, using aug-cc-pVQZ basis sets of Dunning and the full valence complete active space wave function as reference. The topographical features of the novel global potential energy surface are examined in detail. http://dx.doi.org/10.1021/jp030571o
A single-valued double many-body expansion potential energy surface is reported for ground-state HN2 by fitting accurate ab initio energies that have been suitably corrected by scaling for the H−N2 and N−NH regions. The energies of 900 geometries have been calculated at the multireference configuration interaction level, using aug-cc-pVQZ basis sets of Dunning and the full valence complete active space wave function as reference. The topographical features of the novel global potential energy surface are examined in detail. http://dx.doi.org/10.1021/jp030571o
Document Type
Article
Language English
Language English
| Financiadores do RCAAP | |||||||
|
|
|
|
|
|
||