Theoretical study of highly-excited states of KRb molecule

• Authors: Piotr Łobacz , Patryk Jasik , Józef Sienkiewicz
• Languages of publication: EN

Abstracts

EN

Semi-empirical adiabatic potential energy curves of highly excited states of the KRb molecule are calculated as a function of the internuclear distance R over a wide range from 3 to 150 a
0. The diatomic molecule is treated as an effective two-electron system by using the large core pseudopotentials and core polarization potentials. All calculations are performed by using the nonrelativistic CASSCF/MRCI method with accurate basis set functions. The spectroscopic constants of the calculated electronic states agree well with experimental data, including the recent ones from Lee et al., and with available theoretical results.

Keywords

EN

configuration interaction method; adiabatic approximation; potential energy curves; spectroscopic parameters; pseudopotentials

• Publisher: De Gruyter Open
• Journal: Open Physics
• Year: 2013
• Volume: 11
• Issue: 9
• Pages: 1107-1114

Dates

published

1 - 9 - 2013

online

24 - 11 - 2013

Contributors

author

Piotr Łobacz

• Department of Theoretical Physics and Quantum Information Faculty of Applied Physics and Mathematics, Gdańsk University of Technology, ul. Narutowicza 11/12, 80-233, Gdańsk, Poland

author

Patryk Jasik

• Department of Theoretical Physics and Quantum Information Faculty of Applied Physics and Mathematics, Gdańsk University of Technology, ul. Narutowicza 11/12, 80-233, Gdańsk, Poland

author

Józef Sienkiewicz

• Department of Theoretical Physics and Quantum Information Faculty of Applied Physics and Mathematics, Gdańsk University of Technology, ul. Narutowicza 11/12, 80-233, Gdańsk, Poland

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Identifiers

DOI

10.2478/s11534-012-0137-5