Theoretical electronic structure of RbCs revisited

被引:104
作者
Allouche, AR
Korek, M
Fakherddin, K
Chaalan, A
Dagher, M
Taher, F
Aubert-Frécon, M
机构
[1] CNRS, Spectrometrie Ion & Mol Lab, F-69622 Villeurbanne, France
[2] Univ Lyon 1, F-69622 Villeurbanne, France
[3] Beirut Arab Univ, Beirut, Lebanon
[4] CNRS Libanais, Beirut, Lebanon
关键词
D O I
10.1088/0953-4075/33/12/312
中图分类号
O43 [光学];
学科分类号
070207 ; 0803 ;
摘要
The potential energy for the 30 lowest molecular states (2S+1)Lambda((+)) of the RbCs molecule has been calculated over a wide range of internuclear distances, using an ab initio method based on non-empirical pseudopotentials, parametrized l-dependent polarization potentials and full valence CI calculations. Molecular spectroscopic constants have been derived for the bound states. An accurate description of the few experimentally known states is obtained. Extensive tables of energy values versus internuclear distances are available at the following address: http://lasim.univlyon 1.fr/allouche/rbcs.htm.
引用
收藏
页码:2307 / 2316
页数:10
相关论文
共 20 条
[1]  
[Anonymous], 467 NBS
[2]   EXTENDED GAUSSIAN-TYPE VALENCE BASIS-SETS FOR CALCULATIONS INVOLVING NON-EMPIRICAL CORE PSEUDOPOTENTIALS [J].
BOUTEILLER, Y ;
MIJOULE, C ;
NIZAM, M ;
BARTHELAT, JC ;
DAUDEY, JP ;
PELISSIER, M ;
SILVI, B .
MOLECULAR PHYSICS, 1988, 65 (02) :295-312
[3]   THEORETICAL METHOD TO DETERMINE ATOMIC PSEUDOPOTENTIALS FOR ELECTRONIC-STRUCTURE CALCULATIONS OF MOLECULES AND SOLIDS [J].
DURAND, P ;
BARTHELAT, JC .
THEORETICA CHIMICA ACTA, 1975, 38 (04) :283-302
[4]   CONVERGENCE OF AN IMPROVED CIPSI ALGORITHM [J].
EVANGELISTI, S ;
DAUDEY, JP ;
MALRIEU, JP .
CHEMICAL PHYSICS, 1983, 75 (01) :91-102
[5]   The RbCs X1Σ+ ground electronic state:: New spectroscopic study [J].
Fellows, CE ;
Gutterres, RF ;
Campos, APC ;
Vergès, J ;
Amiot, C .
JOURNAL OF MOLECULAR SPECTROSCOPY, 1999, 197 (01) :19-27
[6]   THE RBCS ELECTRONIC GROUND-STATE REVISITED [J].
FELLOWS, CE ;
AMIOT, C ;
VERGES, J .
JOURNAL DE PHYSIQUE II, 1992, 2 (04) :939-946
[7]   NONPERTURBATIVE METHOD FOR CORE VALENCE CORRELATION IN PSEUDOPOTENTIAL CALCULATIONS - APPLICATION TO THE RB2 AND CS2 MOLECULES [J].
FOUCRAULT, M ;
MILLIE, P ;
DAUDEY, JP .
JOURNAL OF CHEMICAL PHYSICS, 1992, 96 (02) :1257-1264
[8]   SPECTROSCOPIC INVESTIGATIONS OF THE DIATOMIC MOLECULE RBCS BY MEANS OF LASER-INDUCED FLUORESCENCE .1. ROTATIONAL ANALYSIS OF THE 1-SIGMA+ GROUND-STATE UP TO NEAR DISSOCIATION [J].
GUSTAVSSON, T ;
AMIOT, C ;
VERGES, J .
MOLECULAR PHYSICS, 1988, 64 (02) :279-292
[9]   LIF SPECTROSCOPY OF RBCS USING AN AR+ LASER - ROTATIONAL ANALYSIS OF THE 1-SIGMA+ GROUND-STATE FOR NU-'' UP TO 66 [J].
GUSTAVSSON, T ;
AMIOT, C ;
VERGES, J .
CHEMICAL PHYSICS LETTERS, 1988, 143 (01) :101-105
[10]  
HURON B, 1973, J CHEM PHYS, V58, P5475