Vibrational frequencies for the classical and nonclassical forms of protonated acetylene--C/sub 2/H/sup +//sub 3/

Journal Article · Thu Nov 01 04:00:00 EST 1984 · J. Chem. Phys.; (United States)

OSTI ID:6139522

Raine, G P; Schaefer, III, H F

The equilibrium geometries and harmonic vibrational frequencies of the classical and nonclassical structures of H/sub 3/C/sup +//sub 2/ have been predicted using ab initio molecular electronic structure theory. Self-consistent-field (SCF) methods were used with a double zeta plus polarization (DZ+P) basis set. For the complete set of normal modes of vibration for both structures, the infrared intensities have been predicted. In addition, for a subset of these harmonic frequencies, actual vibrational fundamentals have been estimated using scaling techniques.

• Research Organization: Department of Chemistry and Lawrence Berkeley Laboratory, University of California, Berkeley, California 94720
• OSTI ID: 6139522
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 81:9; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400301* -- Organic Chemistry-- Chemical & Physicochemical Properties-- (-1987)
ACETYLENE
ALKYNES
CHEMICAL REACTIONS
ELECTRONIC STRUCTURE
ENERGY LEVELS
EXCITED STATES
HYDROCARBONS
HYDROGENATION
INFRARED SPECTRA
NORMAL-MODE ANALYSIS
ORGANIC COMPOUNDS
SELF-CONSISTENT FIELD
SPECTRA
VIBRATIONAL STATES