Research output: Contribution to journal › Article
Calculation of interaction of the stretching and bending vibrations of HF in the hydrogen-bonded complex [F(HF)2]−. / Bulychev, V. P.; Buturlimova, M. V.; Tokhadze, K. G.
In: Optics and Spectroscopy (English translation of Optika i Spektroskopiya), Vol. 113, No. 6, 2012, p. 588-592.Research output: Contribution to journal › Article
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TY - JOUR
T1 - Calculation of interaction of the stretching and bending vibrations of HF in the hydrogen-bonded complex [F(HF)2]−
AU - Bulychev, V. P.
AU - Buturlimova, M. V.
AU - Tokhadze, K. G.
PY - 2012
Y1 - 2012
N2 - Vibrations of the [F(HF)2]− complex are calculated with allowance for the anharmonic interactions of the stretching vibrations of HF monomers and their rotations about the centers of gravity of HF in the plane of the complex. A four-dimensional vibrational Schrödinger equation is solved using a potential energy surface calculated in the MP2/6-311++G(3df,3pd) approximation with the superposition of atomic functions of the monomers taken into account. The equilibrium and vibrationally averaged structures of the complex are determined. The frequencies and intensities for spectral transitions from the ground state to a number of excited vibrational states are calculated. It is shown that, due to resonances between the excited states of the stretching modes and doubly excited states of the bending modes, the overtone transitions associated with the bending modes borrow a significant part of the intensity of fundamental stretching transitions.
AB - Vibrations of the [F(HF)2]− complex are calculated with allowance for the anharmonic interactions of the stretching vibrations of HF monomers and their rotations about the centers of gravity of HF in the plane of the complex. A four-dimensional vibrational Schrödinger equation is solved using a potential energy surface calculated in the MP2/6-311++G(3df,3pd) approximation with the superposition of atomic functions of the monomers taken into account. The equilibrium and vibrationally averaged structures of the complex are determined. The frequencies and intensities for spectral transitions from the ground state to a number of excited vibrational states are calculated. It is shown that, due to resonances between the excited states of the stretching modes and doubly excited states of the bending modes, the overtone transitions associated with the bending modes borrow a significant part of the intensity of fundamental stretching transitions.
U2 - DOI: 10.1134/S0030400X1212003X
DO - DOI: 10.1134/S0030400X1212003X
M3 - статья
VL - 113
SP - 588
EP - 592
JO - OPTICS AND SPECTROSCOPY
JF - OPTICS AND SPECTROSCOPY
SN - 0030-400X
IS - 6
ER -
ID: 5481551