THEORETICAL-STUDY OF BOUND-STATES OF AR-NO

Citation
T. Schmelz et al., THEORETICAL-STUDY OF BOUND-STATES OF AR-NO, Journal of physical chemistry, 98(4), 1994, pp. 1073-1079
Citations number
53
Categorie Soggetti
Chemistry Physical
ISSN journal
00223654
Volume
98
Issue
4
Year of publication
1994
Pages
1073 - 1079
Database
ISI
SICI code
0022-3654(1994)98:4<1073:TOBOA>2.0.ZU;2-E
Abstract
We have used a recent ab initio CEPA (coupled electron pair approach) potential energy surface as well as two earlier potential energy surfa ces to calculate the energies of the lowest rovibronic levels of the n early degenerate electronic ground states ((2)A' and (2)A'') of the Ar -NO(X(2) Pi) complex. We use a variational approach which includes the rotation-vibration, electron angular, and spin momenta coupling but n eglects nuclear spin coupling. The results allow a direct comparison w ith measurements of high-resolution rotational spectra in the vibratio nal ground state. Predictions are also made for the positions of bound rovibronic levels (J = 1/2), which have not yet been observed.