Theoretical vibrational study of the FX⋅⋅⋅O(CH3)2 hydrogen-bonded complex
- 15 April 1988
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 88 (8) , 4861-4866
- https://doi.org/10.1063/1.454697
Abstract
This paper presents the first ab initio attempt to reconstruct the observed band profile of the stretching fundamental vFX (X=H,D) in the FX⋅⋅⋅O(CH3)2 hydrogen‐bonded system. The two‐dimensional potential energy surface V(rFH,RF⋅⋅⋅O) is evaluated by means of large basis set SCF calculations. The related force constants up to the fourth order are obtained via the analytical fit to a polynomial expansion. The vibrational problem is solved by means of a variational treatment which includes the effects of mechanical anharmonicity. The side bands of the stretching fundamental vFX are described in terms of the vFX ±nvFX⋅⋅⋅O combination bands in excellent agreement with experiment.Keywords
This publication has 23 references indexed in Scilit:
- Theoretical vibrational investigation of hydrogen-bonded complexes: application to hydrogen chloride...ammonia, hydrogen chloride...methylamine, and hydrogen bromide...ammoniaThe Journal of Physical Chemistry, 1987
- Proper correction for the basis set superposition error in SCF calculations of intermolecular interactionsMolecular Physics, 1987
- Effect of secondary basis-set superposition error upon calculated vibrational intensitiesChemical Physics Letters, 1986
- Ab initiocalculations of multipole moments, polarizabilities and isotropic long range interaction coefficients for dimethylether, methanol, methane, and waterMolecular Physics, 1986
- Theoretical study of H2O–HF and H2O–HCl: Comparison with experimentThe Journal of Chemical Physics, 1984
- Ab initiocalculations of multipole moments, polarizabilities and long-range interaction coefficients for the azabenzene moleculesMolecular Physics, 1979
- Gas phase observation of the first overtone of the H—F stretching fundamental in hydrogen bonded complexesCanadian Journal of Chemistry, 1979
- Hydrogen bonding in the gas phase: the thermodynamic properties of hydrogen fluoride-ether complexes and their far infrared spectraProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1971
- The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errorsMolecular Physics, 1970
- Microwave Spectra and Structure of Dimethyl EtherThe Journal of Chemical Physics, 1963