Molecular structures and energetics for the lowest triplet states of glyoxal

Journal Article · Thu Aug 15 04:00:00 EDT 1985 · J. Chem. Phys.; (United States)

DOI:https://doi.org/10.1063/1.449361· OSTI ID:5515012

Gaw, J F; Schaefer, III, H F

The equilibrium geometries of the lowest three triplet states of trans glyoxal (HCOHCO) have been predicted at the self-consistent-field (SCF) level of theory using a double zeta plus polarization (DZ+P) basis set, designated C,O(9s5p1d/4s2p1d), H(4s1p/2s1p). Two of the molecular structures thus predicted differ radically from the known /sup 1/A/sub g/ ground state equilibrium geometry. Specifically the ..pi --> pi..* /sup 3/B/sub u/ electronic state may be best described by the valence structure :(RW4::xO::).

• Research Organization: Department of Chemistry and Lawrence Berkeley Laboratory, University of California, Berkeley, California 94720
• OSTI ID: 5515012
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 83:4; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

640302* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ALDEHYDES
CONFIGURATION INTERACTION
ELECTRONIC STRUCTURE
GEOMETRY
GLYOXAL
MATHEMATICS
MOLECULAR STRUCTURE
ORGANIC COMPOUNDS
SELF-CONSISTENT FIELD