{ital Ab} {ital initio} characterization of the low-lying vibrations of HCO (DCO) in the {ital {tilde B}} {sup 2}{ital A}{prime} state
Journal Article
·
· Journal of Chemical Physics
- Department of Chemistry and Cherry L. Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322 (United States)
- U.S. Army Research Laboratory, AMSRL-WT-PC, Aberdeen Proving Ground, Maryland 21005 (United States)
We report a force field for HCO in the {ital {tilde B}} {sup 2}{ital A}{prime} electronic state, based on {ital ab} {ital initio} electronic energies obtained using state-averaged multiconfiguration-self-consistent field/configuration interaction wave functions. The force field is used in rigorous calculations of 27 excited vibrational states of HCO and DCO, which are compared with experiment. A detailed analysis of the fundamentals of HCO and DCO suggests a reassignment of the experimental fundamentals of DCO is necessary. {copyright} {ital 1995} {ital American} {ital Institute} {ital of} {ital Physics}.
- DOE Contract Number:
- FG05-86ER13568
- OSTI ID:
- 124790
- Journal Information:
- Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 18 Vol. 103; ISSN JCPSA6; ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
Similar Records
Resonance ionization spectroscopy of HCO and DCO. II. The tilde B sup 2 A prime state
On the perturbation of the [ital [tilde B]] [sup 2][ital A][prime] state of HCO by the 1 [sup 4][ital A][double prime] and 1 [sup 4][ital A][prime] states: Surfaces of intersection and spin--orbit interactions
Ab initio calculations of electronic and vibrational energies of HCO and HOC
Journal Article
·
Mon Jun 15 00:00:00 EDT 1992
· Journal of Chemical Physics; (United States)
·
OSTI ID:7183143
On the perturbation of the [ital [tilde B]] [sup 2][ital A][prime] state of HCO by the 1 [sup 4][ital A][double prime] and 1 [sup 4][ital A][prime] states: Surfaces of intersection and spin--orbit interactions
Journal Article
·
Fri Dec 31 23:00:00 EST 1993
· Journal of Chemical Physics; (United States)
·
OSTI ID:5285524
Ab initio calculations of electronic and vibrational energies of HCO and HOC
Journal Article
·
Tue Jul 15 00:00:00 EDT 1986
· J. Chem. Phys.; (United States)
·
OSTI ID:5795659