TY - JOUR

T1 - STUDY OF THE H-F STRETCHING BAND IN THE ABSORPTION SPECTRUM OF (CH32O⋯HF IN THE GAS PHASE

AU - Bulychev, V.P.

AU - Gromova, E.I.

AU - Tokhadze, K.G.

PY - 2008

Y1 - 2008

N2 - The absorption spectra of the (CH3)2O...HF complex in the range of 4200-2800 cm-1 were recorded in the gas phase at a resolutions of 0.1 cm-1 at T = 190-340 K. The spectra obtained were used to analyze their structure and to determine the temperature dependencies of the first and second spectral moments. The band shape of the (CH3)2O⋯HF complex in the region of the v1(HF) stretching mode was reconstructed nonempirically. The v1 and v3 stretching vibrations and four bending vibrations responsible for the formation of the band shape were considered. The equilibrium geometry and the 1D-4D potential energy surfaces were calculated at the MP2 6-311++G(2d,2p) level with the basis set superposition error taken into account. On the basis of these surfaces, a number of one- and multidimensional anharmonic vibrational problems were solved by the variational method. Solutions of auxiliary ID and 2D vibrational problems showed the strong coupling between the modes. The energy levels, transition frequencies and intensitie

AB - The absorption spectra of the (CH3)2O...HF complex in the range of 4200-2800 cm-1 were recorded in the gas phase at a resolutions of 0.1 cm-1 at T = 190-340 K. The spectra obtained were used to analyze their structure and to determine the temperature dependencies of the first and second spectral moments. The band shape of the (CH3)2O⋯HF complex in the region of the v1(HF) stretching mode was reconstructed nonempirically. The v1 and v3 stretching vibrations and four bending vibrations responsible for the formation of the band shape were considered. The equilibrium geometry and the 1D-4D potential energy surfaces were calculated at the MP2 6-311++G(2d,2p) level with the basis set superposition error taken into account. On the basis of these surfaces, a number of one- and multidimensional anharmonic vibrational problems were solved by the variational method. Solutions of auxiliary ID and 2D vibrational problems showed the strong coupling between the modes. The energy levels, transition frequencies and intensitie

U2 - DOI: 10.1021/jp076966f

DO - DOI: 10.1021/jp076966f

M3 - Article

VL - 112

SP - 1251

EP - 1260

JO - Journal of Physical Chemistry B

JF - Journal of Physical Chemistry B

SN - 1520-6106

IS - 6

ER -