Citation
Jr. Barron et al., NIH2 HAS A SINGLET GROUND-STATE, The Journal of chemical physics, 108(1), 1998, pp. 1-3
Citations number
11
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
ISSN journal
00219606
Volume
108
Issue
1
Year of publication
1998
Pages
1 - 3
Database
ISI
SICI code
0021-9606(1998)108:1<1:NHASG>2.0.ZU;2-P
Abstract
Contrary to previous ab initio and semi-empirical studies, density fun
ctional theory and high level ab initio calculations predict that the
ground state of NiH2 is a bent singlet state. The linear triplet (3) D
elta(g) state, predicted as the ground state by all previous calculati
ons, is found a few kcal/mol higher. (C) 1998 American Institute of Ph
ysics.