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Determination of the Optimal Energy Denominator Shift Parameter of KRb Electronic States in Quantum Chemical Computations Using Perturbation Theory

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Journal of Applied Spectroscopy Aims and scope

The influence of the energy denominator shift (EDS) parameter and the quantitative and qualitative compositions of electronic states included in CASSCF(2,14)/XMCQDPT2 ab initio calculations of the ground state equilibrium internuclear distance and dissociation energy of polar KRb was determined.

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Authors and Affiliations

  1. Belarusian State University, 4 Nezavisimost′ Ave., Minsk, 220030, Belarus

    M. B. Shundalau & A. A. Minko

Authors
  1. M. B. Shundalau
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  2. A. A. Minko
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Correspondence to M. B. Shundalau.

Additional information

Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 82, No. 6, pp. 821–825, November–December, 2015.

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Shundalau, M.B., Minko, A.A. Determination of the Optimal Energy Denominator Shift Parameter of KRb Electronic States in Quantum Chemical Computations Using Perturbation Theory. J Appl Spectrosc 82, 901–904 (2016). https://doi.org/10.1007/s10812-016-0201-9

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  • DOI: https://doi.org/10.1007/s10812-016-0201-9

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