15min:
DETERMINATION OF ELECTRIC AND MAGNETIC PROPERTIES OF DIATOMIC MOLECULES FROM PURE ROTATIONAL AND VIBRATION- ROTATIONAL SPECTRA.

MARCIN MOLSKI, JERZY KONARSKI, Theoretical Chemistry Department, A. Mickiewicz University, ul. Grunwaldzka 6, PL 60-780 Poznań, Poland.

We extended\footnoteJ. Konarski, Int. J. Quantum Chem. \underbar51, 439 (1994); M. Molski, Phys. Rev. \underline50A, 4380 (1994); Idem J. Mol. Spectrosc. \underbar181, 1 (1997); Ibid \underbar185, 256 (1997); Ibid \underbar193, 244 (1999). Dunham's approach to analytic treatment of vibration-rotational spectra of diatomic molecules and applied the method to GaH and LiH in their ground electronic states X1 Sigma+. The vibrational displacements of nuclei are considered in the vicinity of dynamical reference conformation RvJ that depends not only on the rotational quantum number J, through the action of centrifugal force, but also on the vibrational v one, through nonadiabatic vibrational effects of high order. Published wavenumbers of assigned transitions are reproduced with fewer parameters for potential energy than reported elsewhere. From parameters representing nonadiabatic rotational effects we estimate at R0 the rotational g-factor and electric dipolar moment. They conform acceptably with magnitudes from published experiments on Stark and Zeeman effects and from quantum-chemical calculations of electronic structure.