For XY2(C2vsymmetry) molecules, the local mode method is modified on the basis of a careful analysis of the transformation coefficients lNαλand the properties of the intramolecular potential function, and an expanded local mode approach is derived. It is shown that relationships between known spectroscopic parameters, found in the spectroscopic literature, can be improved. New relationships between the centrifugal distortion coefficients are obtained. It is shown that knowledge of the centrifugal distortion coefficients of the ground vibrational state allows the possibility of predicting values of both the band centres and the spectroscopic parameters of deformational bands, even under conditions of a total absence of initial information on these deformational bands. The prediction possibility of the derived expanded local mode approach is analyzed.
|Журнал||Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy|
|Состояние||Опубликовано - 1 янв 1996|
ASJC Scopus subject areas
- Analytical Chemistry
- Atomic and Molecular Physics, and Optics