ELS OF A POLYATOMIC MOLECULE IN NATURAL COORDINATES WITH THE KINETIC ENERGY OPERATOR AVERAGING
Abstract
A simple algorithm for calculating the electron-vibrational energy levels of a polyatomic molecule, suitable for mass practical use, is proposed. The approach is based on using natural coordinates and averaging the matrix of kinematic coefficients in the kinetic energy operator. This allows us to exclude from this operator the non-differential term, which greatly complicates the mathematical procedure.
About the Author
L. A. Gribov
V. I. Vernadsky Institute of Geochemistry and Analytical Chemistry, Russian Academy of Sciences
Russian Federation
Russian Federation
Moscow, 119991
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Review
For citations:
Gribov L.A. ELS OF A POLYATOMIC MOLECULE IN NATURAL COORDINATES WITH THE KINETIC ENERGY OPERATOR AVERAGING. Zhurnal Prikladnoii Spektroskopii. 2020;87(2):334-337. (In Russ.)
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