Potential energy curve, rovibrational energies and nuclear wave functions of 2 singlet Pi state in KLi dimer

Description

This data sets contains potential energy curve, energy levels and nuclear wave functions of rovibrational states of KLi dimer in 2 singlet Pi electronic state. Potential energy curve (PEC) for the electronic state was calculated in the Born-Oppenheimer approximation by the means of effective core potentials and MRCI method. Nuclear wave functions and rovibrational energy levels were obtained via solving effective one dimensional Schrodinger equation with obtained PEC.

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kli_2sPi_rovib_ens_nuc_wfs.zip

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Year of publication:

2020

Verification date:

2020-12-17

Dataset language:

English

Fields of science:

physical sciences (Natural sciences)

DOI:

10.34808/3xzs-s638

Verified by:

Gdańsk University of Technology

Keywords

References

publication Electronic structure and rovibrational predissociation of the 2^1Π state in KLi

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