Calculation of interaction of the stretching and bending vibrations of HF in the hydrogen-bonded complex [F(HF)2]−

Результат исследований: Научные публикации в периодических изданияхстатья

2 Цитирования (Scopus)


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.
Язык оригиналане определен
Страницы (с-по)588-592
ЖурналOptics and Spectroscopy (English translation of Optika i Spektroskopiya)
Номер выпуска6
СостояниеОпубликовано - 2012