CONICAL INTERSECTIONS BETWEEN THE 2 LOWEST (1)A' POTENTIAL-ENERGY SURFACES OF HCN, AND THE ROLE OF 3-BODY EFFECTS

Authors
VARANDAS AJC VORONIN AI JIMENO P
Citation
Ajc. Varandas et al., CONICAL INTERSECTIONS BETWEEN THE 2 LOWEST (1)A' POTENTIAL-ENERGY SURFACES OF HCN, AND THE ROLE OF 3-BODY EFFECTS, The Journal of chemical physics, 107(23), 1997, pp. 10014-10028
Citations number
39
Journal title
The Journal of chemical physics → ACNP
ISSN journal
00219606
Volume
107
Issue
23
Year of publication
1997
Pages
10014 - 10028
Database
ISI
SICI code
0021-9606(1997)107:23<10014:CIBT2L>2.0.ZU;2-O
Abstract
We report detailed evidence on the crossing and avoided crossing betwe en the (X) over tilde(1)A' and 2(1)A' potential energy surfaces of HCN from ab initio full valence complete active space calculations. The r ole of three-body effects on explaining the crossing seam and the impl ications of the latter on reaction dynamics are also briefly discussed . (C) 1997 American Institute of Physics. [S0021-9606(97)00446-7].