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Electronic transition dipole moment functions of the first singlet Pi gerade and first triplet Pi gerade states of the Lithium dimer
Description
Electronic transition dipole moment functions (ETDMF) of the first singlet Pi gerade (1sPg) and first triplet Pi gerade (1tPg) states 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 four 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 five 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 four 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.
Dataset file
hexmd5(md5(part1)+md5(part2)+...)-{parts_count} where a single part of the file is 512 MB in size.Example script for calculation:
https://github.com/antespi/s3md5
File details
- License:
-
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CC BY-NC-SANon-commercial - Share-alike
Details
- Year of publication:
- 2013
- Verification date:
- 2021-01-04
- Dataset language:
- English
- Fields of science:
-
- physical sciences (Natural sciences)
- DOI:
- DOI ID 10.34808/jq3p-6r10 open in new tab
- Series:
- Verified by:
- Gdańsk University of Technology
Keywords
- electronic transition dipole moment function
- Li2 dimer
- cold molecules
- photodissociation
- photoassociation
- MRCI method
- effective core potential
- core polarization potential
References
- dataset Adiabatic potential energy curves of the singlet Pi and Delta gerade states of the Lithium dimer
- dataset Adiabatic potential energy curves of the triplet Pi gerade states of the Lithium dimer
- dataset Adiabatic potential energy curves of the singlet Pi ungerade states of the Lithium dimer
- dataset Adiabatic potential energy curves of the triplet Pi and Delta ungerade states of the Lithium dimer
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