10.34808/8J33-7863
Jasik, Patryk
Patryk
Jasik
0000-0002-6601-0506
Sienkiewicz, Józef
Józef
Sienkiewicz
0000-0002-1149-3846
Electronic transition dipole moment functions of the third triplet Sigma ungerade plus state of the Lithium dimer
Gdańsk University of Technology
2013
electronic transition dipole moment function
Li2 dimer
cold molecules
photodissociation
photoassociation
MRCI method
effective core potential
core polarization potential
English
0_12031125271227159_ORD
Electronic transition dipole moment functions (ETDMF) of the third triplet Sigma ungerade plus (3tSu+) state have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the five ETDMFs have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction of valence electrons with atomic cores. In this approach, only the valence electrons of the Li atom were treated explicitly. The core polarization potential has been also applied in calculations. All computations were performed by means of the MOLPRO program package. In all internuclear regions, presented ETDMFs reasonably agree with available previously calculated and measured results.
The dataset is arranged in six columns. <Ψ_f | DMX or DMY or DMZ |Ψ_i> is the x or y or z component of the electronic dipole moment between the initial state Ψ_i and the final state Ψ_f of the diatomic Lithium molecule. The first column contains distances in Bohr radius units [a0] between Lithium atoms. The consecutive five columns contain ETDMFs calculated for corresponding distances. All values are given in atomic units. All ETDMFs are provided as functions of the internuclear distance R, ranging from 2 to 90 [a0].
The symbols used for describing the initial (Ψ_i) and final (Ψ_f) states (for example 2tPg or 4sSu+) of the Li2 molecule are the following:
1 or 2 or ... - the electronic initial or final state number;
s or t - singlet or triplet state;
S or P or D - Sigma, Pi or Delta state;
g or u - gerade or ungerade state;
+ is connected only with Sigma states.