Article ID Journal Published Year Pages File Type
1251209 Vibrational Spectroscopy 2006 9 Pages PDF
Abstract
Infrared and Raman spectra of potassium O,O-diethyldithiophosphate were recorded. High level quantum chemical calculations were carried out to optimize the molecular geometry of both the potassium salt and its anion. Vibrational force constants were calculated from the second derivative of the molecular energy function with respect to the Cartesian coordinates of the atoms. With the aid of the optimized geometry and the calculated vibrational force constants a normal coordinate analysis was carried out to characterize the molecular vibrational modes and to assign the vibrational frequencies.
Related Topics
Physical Sciences and Engineering Chemistry Analytical Chemistry
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