Infrared spectrum of the acetylene radical cation C/sub 2/H/sup +//sub 2/. A theoretical study using SCF, MCSCF, and CI methods

Journal Article · Sun Mar 01 04:00:00 EST 1987 · J. Chem. Phys.; (United States)

OSTI ID:6734176

Lee, T J; Rice, J E; Schaefer, III, H F

Within the harmonic approximation, the vibrational frequencies and infrared intensities of the C/sub 2/H/sup +//sub //sub 2/ electronic ground state have been predicted using ab initio molecular quantum mechanics. A standard double zeta plus polarization (DZ+P) basis set of contracted Gaussian functions was employed. Self-consistent-field (SCF), multiconfiguration (MC) SCF, and configuration interaction (CI) methods were used.

• Research Organization: Department of Chemistry and Lawrence Berkeley Laboratory, University of California, Berkeley, California 94720
• OSTI ID: 6734176
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 86:5; 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
ACETYLENE
ALKYNES
CATIONS
CHARGED PARTICLES
CONFIGURATION INTERACTION
ENERGY LEVELS
EXCITED STATES
FRANCK-CONDON PRINCIPLE
HYDROCARBONS
INFRARED SPECTRA
IONS
ORGANIC COMPOUNDS
RADICALS
SELF-CONSISTENT FIELD
SPECTRA
VIBRATIONAL STATES