A THEORETICAL-ANALYSIS OF THE LOWEST EXCITED-STATES IN HNO NOH AND HPO/POH/

Authors
LUNA A MERCHAN M ROOS BO
Citation
A. Luna et al., A THEORETICAL-ANALYSIS OF THE LOWEST EXCITED-STATES IN HNO NOH AND HPO/POH/, Chemical physics, 196(3), 1995, pp. 437-445
Citations number
66
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics → ACNP
ISSN journal
03010104
Volume
196
Issue
3
Year of publication
1995
Pages
437 - 445
Database
ISI
SICI code
0301-0104(1995)196:3<437:ATOTLE>2.0.ZU;2-9
Abstract
A theoretical study has been performed on the ground and two lowest ex cited states of the HNO/NOH and HPO/POH systems. Full geometry optimiz ation was made for all states using the CASSCF method with dynamic cor relation effects accounted for by second order perturbation theory (CA SPT2). The computed vertical and adiabatic transition energies are in agreement with available experimental data.