Kratko priopćenje

Ab Initio MBPT(4) Calculations of the Inversion Potential Function of NH3

Vladimir Kello ; Institute of Chemistry, Comenius University, Mlynskci dolina, 842 15 Bratislava, Czechoslovakia
Ivan Hubač ; Department of Biophysics and Chemical Physics, Faculty of Mathematics and Physics, Comenius University, Mlynskci dolina, 842 15 Bratislava, Czechoslovakia
Alexander I. Boldyrev ; Institute of Chemical Physics, .Academy of Science USSR, Kosygina 4 Str., Moscow B 334, USSR
Vladimir Špirko ; The J. Heyrovsky, Institute of Physical Chemistry and Etectrochemistry, Czechoslovak Academy of Sciences, 160 00 Prague 6, Flemingovo ncim. 2, Czechoslovakia

Sažetak

The inversion potential function and the dominant (in-plane)
and inversion-(in-plane) force constants are calculated by means
of the fourth-order many-body perturbation theory in the extended
double-zeta-plus polarization basis set. Using the ab initio potential
surfaces and the non-rigid invertor Hamiltonian the inversion
energy levels of 14NH3 are calculated. Despite the significant residual
error in the perturbation expansion, the results indicate that
the full fourth order procedure may be considered as a reliable
tool for studying vibrational anharmonicity in other non-rigid
molecules.

Ključne riječi

Hrčak ID:

194050

URI

https://hrcak.srce.hr/194050

Datum izdavanja:

21.5.1985.

Posjeta: 410 *