Ab initio calculations of electronic and vibrational energies of HCO and HOC

Journal Article · Tue Jul 15 04:00:00 EDT 1986 · J. Chem. Phys.; (United States)

DOI:https://doi.org/10.1063/1.451246· OSTI ID:5795659

Bowman, J M; Bittman, J S; Harding, L B

The ab initio calculation of electronic energies for numerous configurations of HCO and HOC, and a novel method for fitting the energies to a global surface are reported. This surface is used to calculate all the bound vibrational states of nonrotating HCO and DCO using the Watson Hamiltonian. Some quasibound vibrational states are also reported for nonrotating HOC for energies below the HOC saddle point energy. Comparisons of the HCO and DCO vibrational energies are made with recent experimental results.

• Research Organization: Department of Chemistry, Illinois Institute of Technology, Chicago, Illinois 60616
• OSTI ID: 5795659
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 85:2; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

640305* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Theory-- (-1987)
74 ATOMIC AND MOLECULAR PHYSICS
ACYL RADICALS
ELECTRONIC STRUCTURE
ENERGY LEVELS
EXCITED STATES
FORMYL RADICALS
ISOMERS
RADICALS
VIBRATIONAL STATES