Vibrational frequencies for the classical and nonclassical forms of protonated acetylene-C2H3

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

OSTI ID:6052422

Raine, G P; Schaefer, III, H F

The equilibrium geometries and harmonic vibrational frequencies of the classical and nonclassical structures of H3C2 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. 38 references, 1 figure, 2 tables.

• Research Organization: Univ. of California, Berkeley
• DOE Contract Number: AC03-76SF00098
• OSTI ID: 6052422
• 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
CHARGED PARTICLES
DATA
EIGENFREQUENCY
EIGENVECTORS
ENERGY LEVELS
EXCITED STATES
HYDROCARBONS
INFORMATION
IONS
MOLECULAR IONS
NORMAL-MODE ANALYSIS
NUMERICAL DATA
ORGANIC COMPOUNDS
THEORETICAL DATA
VIBRATIONAL STATES