Bulletin of the Korean Chemical Society

  • 제34권6호
  • /
  • Pages.1771-1778
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  • 2013
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  • 0253-2964(pISSN)
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  • 1229-5949(eISSN)
대한화학회 (Korean Chemical Society)
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Calculation of Potential Energy Curves of Excited States of Molecular Hydrogen by Multi-Reference Configuration-interaction Method

  • Lee, Chun-Woo (Department of Chemistry, Ajou University) ;
  • Gim, Yeongrok (Department of Chemistry, Ajou University) ;
  • Choi, Tae Hoon (Department of Chemical Engineering Education, Chungnam National University)
  • 투고 : 2013.02.19
  • 심사 : 2013.03.20
  • 발행 : 2013.06.20
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초록

For the excited states of a hydrogen molecule up to n = 3 active spaces, potential energy curves (PECs) are obtained for values of the internuclear distance R in the interval [0.5, 10] a.u. within an accuracy of $1{\times}10^{-4}$ a.u. (Hartree) compared to the accurate PECs of Kolos, Wolniewicz, and their collaborators by using the multi-reference configuration-interaction method and Kaufmann's Rydberg basis functions. It is found that the accuracy of the PECs can be further improved beyond $1{\times}10^{-4}$ a.u. for that R interval by including the Rydberg basis functions with angular momentum quantum numbers higher than l = 4.

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