Vibrational frequency shifts in hydrogen-bonded systems: the hydrogen fluoride dimer and trimer

Journal Article · Wed May 30 04:00:00 EDT 1984 · J. Am. Chem. Soc.; (United States)

DOI:https://doi.org/10.1021/ja00323a011· OSTI ID:6016865

Gaw, J F; Yamaguchi, Y; Vincent, M A; Schaefer, III, H F

Ab initio molecular electronic structure theory has been used to predict the structures and harmonic vibrational frequencies of (HF)/sub 2/ and (HF)/sub 3/. Standard Huzinaga-Dunning double-zeta (DZ) and double-zeta plus polarization (DZ + P) basis sets have been used in conjunction with self-consistent-field (SCF) and configuration-interaction (CI) methods. As many as 29,161 configurations were included variationally, with analytic CI gradient methods used to precisely locate stationary point geometries. The DZ SCF, DZ + P SCF, and DZ + P CI methods all give qualitative agreement with recent high-resolution spectroscopic measurements of the H-F dimer vibrational frequency shifts. Trimer equilibrium and transition-state structures and vibrational frequencies have similarly been predicted at the DZ SCF and DZ + P SCF levels of theory. 45 references, 3 figures, 5 tables.

• Research Organization: Univ. of California, Berkeley
• DOE Contract Number: AC03-76SF00098
• OSTI ID: 6016865
• Journal Information: J. Am. Chem. Soc.; (United States), Journal Name: J. Am. Chem. Soc.; (United States) Vol. 106:11; ISSN JACSA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
640305 -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Theory-- (-1987)
74 ATOMIC AND MOLECULAR PHYSICS
CHEMICAL REACTION KINETICS
CONFIGURATION INTERACTION
DATA
DIMERS
ENERGY LEVELS
ENERGY-LEVEL TRANSITIONS
EXCITED STATES
HYDROFLUORIC ACID
HYDROGEN COMPOUNDS
INFORMATION
INORGANIC ACIDS
KINETICS
MOLECULAR STRUCTURE
MONOMERS
NUMERICAL DATA
POLYMERS
REACTION KINETICS
SELF-CONSISTENT FIELD
THEORETICAL DATA
VIBRATIONAL STATES