TY - JOUR

T1 - Comparative analysis of the H–F stretching band in absorption spectra of gas-phase complexes of HF with water, dimethyl ether, and acetone

AU - Bulychev, V.P.

AU - Tokhadze, K.G.

PY - 2010

Y1 - 2010

N2 - Comparative analysis of the m1(H–F) stretching band shapes in the absorption spectra of complexes of HF with water, dimethyl ether, and acetone and the mechanisms of formation of this band is performed by comparing the experimental spectra and results of nonempirical quantum–mechanical calculations. The experimental spectra of complexes considered were obtained by subtracting the spectra of monomers from the experimental spectra of gaseous mixtures recorded at different temperatures in the region of the m1(H–F) band at a high resolution with Bruker IFS-113v and Bruker IFS-125 HR vacuum Fourier spectrometers.These spectra are compared with the band shapes reconstructed theoretically with the use ofelectro-optical parameters obtained from variational solutions of multidimensional anharmonic vibrationalproblems. The equilibrium geometries of the complexes, their potential energy and dipole momentsurfaces necessary for solving these problems were calculated ab initio at a high level of theory. In thisapproach the

AB - Comparative analysis of the m1(H–F) stretching band shapes in the absorption spectra of complexes of HF with water, dimethyl ether, and acetone and the mechanisms of formation of this band is performed by comparing the experimental spectra and results of nonempirical quantum–mechanical calculations. The experimental spectra of complexes considered were obtained by subtracting the spectra of monomers from the experimental spectra of gaseous mixtures recorded at different temperatures in the region of the m1(H–F) band at a high resolution with Bruker IFS-113v and Bruker IFS-125 HR vacuum Fourier spectrometers.These spectra are compared with the band shapes reconstructed theoretically with the use ofelectro-optical parameters obtained from variational solutions of multidimensional anharmonic vibrationalproblems. The equilibrium geometries of the complexes, their potential energy and dipole momentsurfaces necessary for solving these problems were calculated ab initio at a high level of theory. In thisapproach the

U2 - 10.1016/j.molstruc.2010.03.063

DO - 10.1016/j.molstruc.2010.03.063

M3 - Article

VL - 976

SP - 255

EP - 262

JO - Journal of Molecular Structure

JF - Journal of Molecular Structure

SN - 0022-2860

IS - 1-3

ER -