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Opis
Electronic transition dipole moment functions (TDMF) have been calculated for the singlet (s) and triplet (t) Sigma+ (S+), Pi (P), and Delta (D) electronic states of the KRb molecule. TDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. All results of the transition dipole moments 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 K and Rb atoms were treated explicitly. The core polarization potential has been also applied in calculations. The atomic bases were modified, extended, and optimized to ensure the high quality of the calculated TDMFs. All computations were performed using the MOLPRO program package. Reported TDMFs are ready to compare with the other theoretical and experimental data.
The dataset contains 39 files with TDMFs calculated between appropriate sS+, tS+, sP, tP, sD, and tD electronic states. The first column of each file contains distances in Angstrom units [ang] between Potassium and Rubidium atoms. The consecutive columns contain values of transition dipole moments calculated for corresponding distances. TDMFs are shown in the atomic units. All TDMFs are tabulated according to the internuclear distance from 2.434 [ang] to 51.859 [ang].
Additionally, exemplary TDMFs are presented on the nine figures given in the EPS format.
Plik z danymi badawczymi
hexmd5(md5(part1)+md5(part2)+...)-{parts_count} gdzie pojedyncza część pliku jest wielkości 512 MBPrzykładowy skrypt do wyliczenia:
https://github.com/antespi/s3md5
Informacje szczegółowe o pliku
- Licencja:
-
otwiera się w nowej karcie
CC BY-NC-SAUżycie niekomercyjne - Na tych samych warunkach
Informacje szczegółowe
- Rok publikacji:
- 2022
- Data zatwierdzenia:
- 2022-11-20
- Język danych badawczych:
- angielski
- Dyscypliny:
-
- nauki fizyczne (Dziedzina nauk ścisłych i przyrodniczych)
- inżynieria biomedyczna (Dziedzina nauk inżynieryjno-technicznych)
- DOI:
- Identyfikator DOI 10.34808/zct0-rn75 otwiera się w nowej karcie
- Seria:
- Weryfikacja:
- Politechnika Gdańska
Słowa kluczowe
- KRb molecule
- potential energy curves
- transition dipole moment functions
- permanent dipole moment functions
- ab initio calculations
- basis set optimisation
- diatomic molecules
Powiązane zasoby
- dane badawcze Adiabatic potential energy curves of the KRb molecule
- dane badawcze Permanent dipole moment functions of the KRb molecule
- publikacja Potential energy curves, transition and permanent dipole moments of KRb
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