HO/sup +//sub 2/ molecular ion. Geometrical structure and vibrational frequencies

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

OSTI ID:5500562

Raine, G P; Schaefer, III, H F; Handy, N C

The equilibrium geometry and harmonic vibrational frequencies of HO/sup +//sub 2/ have been predicted at seven distinct levels of ab initio theory. In this regard, self-consistent-field (SCF) and configuration interaction (CI) methods were used in conjunction with double zeta (DZ), double zeta plus polarization (DZ+P), and extended basis sets of contracted Gaussian functions. The molecular structure of HO/sup +//sub 2/ predicted at the DZ+P CI level of theory is r/sub e/(H--O) = 1.005 A, r/sub e/(O--O) = 1.239 A, theta/sub e/(HOO) = 111.5/sup 0/, compared to the experimental structure of neutral HO/sub 2/, r/sub 0/(H--O) = 0.977 A, r/sub 0/(O--O) = 1.334 A, theta/sub 0/(HOO) = 104.2/sup 0/. Anharmonic vibrational frequencies were also predicted at four different levels of theory, with the DZ+P CI results being ..nu../sub 1/ = 3204 cm/sup -1/, ..nu../sub 2/ = 1572 cm/sup -1/, ..nu../sub 3/ = 1144 cm/sup -1/. For comparison, the observed fundamentals for the neutral HO/sub 2/ molecule are ..nu../sub 1/ = 3436 cm/sup -1/, ..nu../sub 2/ = 1392 cm/sup -1/, and ..nu../sub 3/ = 1098 cm/sup -1/.

• Research Organization: Department of Chemistry and Lawrence Berkeley Laboratory, University of California, Berkeley, California 94720
• OSTI ID: 5500562
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 80:1; 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
BOND ANGLE
BOND LENGTHS
CATIONS
CHARGED PARTICLES
CONFIGURATION INTERACTION
DIMENSIONS
ENERGY LEVELS
EXCITED STATES
HYDRONIUM RADICALS
IONS
LENGTH
MOLECULAR STRUCTURE
RADICALS
SELF-CONSISTENT FIELD
VIBRATIONAL STATES