The ambiguity in determination of interatomic potential of diatomic molecule

23rd International Conference on Spectral Line Shapes

Urbaczyk, T.^1 ; Koperski, J.^1 ; Pashov, A.^2

Smoluchowski Institute of Physics, Jagiellonian University, prof. S. Lojasiewicza 1DUMMY, Kraków

30-348, Poland^1

Department of Physics, Sofia University, 5 James Bourchier Boulevard, Sofia

1164, Bulgaria^2

关键词: Anharmonicities;    Correlated parameters;    Diatomic molecules;    Interatomic potential;    Interatomic potential parameters;    Morse functions;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/810/1/012041/pdf
DOI  :  10.1088/1742-6596/810/1/012041

来源: IOP

【 摘 要 】

A method of estimation of errors of interatomic potential parameters is presented. It can be employed in order to obtain errors of parameters of analytical potentials. The method works even for correlated parameters of the interatomic potential e. g., parameters dependent on the vibrational frequency ωe′and anharmonicity ωe′xe′. Exemplary results of application of the method to interatomic potential represented by a Morse function are presented.