5314027785

POSTER SESSION. H49

FORCE CONSTANTS BASKI) ON ASYMPTOTIC METHOD OF BUIKDING RESTRICTED OPEN-SHELL WAVE FUNCTION

V N GLUSHKOY. A YA TSAUNE    M

State University , Department of Physics, per Nauchny 13, Dnepropetrovsk, 320625

Ukrainę

e-mail: [e-mail]

Computational experience accumulated in solving problcms of molecular spectroscopy has shown that good accuracy in description of spectra can be achieved by reasonable combination of ab initio and inverse methods.

Recently asymptotic method (AM) of obtaining rcstricted opcn-shell-wave function (WF) has been proposed' . In this report ab initio approach for analytical calculation of force constants using AM WF will be prescnted AM WF was shown to satisfy Hellman-Feynman theorem similar to known Roothaan method The peculiaritics of analytical cxpression of dcrivativcs of energy in a basis set depending on vibrational coordinates are considered Possibilities of ac-counting the correlation effects by means of Moller-Plesset energy dcrivatives are discussed

¹ V.N Glushkov, Chem.Phys.Utt., 273, 122-128 (1997)    1