In:
The Journal of Chemical Physics, AIP Publishing, Vol. 93, No. 7 ( 1990-10-01), p. 5053-5061
Abstract:
The present study aims to characterize the electronically low-lying doublet states of the SNS molecule in detail. From an analysis of the eigenvalues and eigenvectors of the molecular orbital (MO) Hessian at the self-consistent-field (SCF) level, the corresponding rotations amongst the high-lying occupied and low-lying unoccupied molecular orbitals highlight nine low-lying doublet states worthy of study. Three bent (2A1, 2B2, and 2A2), three ring (2B1, 2A2, and 2A1), and three linear (2Πu and two 2Πg) structural isomers with doublet electronic states have been investigated at the SCF, configuration interaction with single and double excitations (CISD), and complete active space (CAS) SCF levels of theory with five different basis sets, double zeta (DZ) through triple zeta plus double polarization (TZ+2P). At the SCF level of theory, the stability of the wave functions and the energetics of the above mentioned doublet states are discussed in terms of the molecular orbital (MO) Hessian. The MO Hessian is often shown to properly predict the energetic ordering of the different electronic states.
Type of Medium:
Online Resource
ISSN:
0021-9606
,
1089-7690
Language:
English
Publisher:
AIP Publishing
Publication Date:
1990
detail.hit.zdb_id:
3113-6
detail.hit.zdb_id:
1473050-9
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