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Opis
Adiabatic potential energy curves of the singlet Pi ungerade states have been calculated for the Lithium dimer. The results of the two excited states of the symmetry singlet Pi ungerade 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. Presented potentials are ready to compare with the results of other theoretical results and potential energy curves derived from experiments.
The dataset is arranged in three columns. The first column contains distances in Bohr radius units [a0] between Lithium atoms. The consecutive two columns contain potential energies of interaction between Li atoms calculated for corresponding distances. Energies are shown in inverse centimeters units [cm-1]. All curves are tabulated according to internuclear distance from 3.2 [a0] to 88 [a0].
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:
- 2006
- Data zatwierdzenia:
- 2020-12-17
- Język danych badawczych:
- angielski
- Dyscypliny:
-
- nauki fizyczne (Dziedzina nauk ścisłych i przyrodniczych)
- DOI:
- Identyfikator DOI 10.34808/fj1r-d796 otwiera się w nowej karcie
- Seria:
- Weryfikacja:
- Politechnika Gdańska
Słowa kluczowe
- Adiabatic potential energy curves
- Li2 dimer
- Cold molecules
- MRCI method
- effective core potential
- core polarization potential
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