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Theoretical Chemistry Accounts

, Volume 98, Issue 4, pp 165–170 | Cite as

A CSF-based multi-reference coupled pair approximation III. An application to F2, As2 and As+2

III. An application to F2, As2 and As+2
  • Kiyoshi Tanaka
  • Yuji Mochizuki
Regular Article

Abstract.

Using the newly developed multi-reference coupled pair approximation program code, the adiabatic potential curves of the ground states of F2, As2 and As2+ were calculated. Computed spectroscopic constants of these molecules were found to be in good agreement with experimental values. The resulting binding energy of As2 (3.86 eV) was compared with the experimental value of 3.99 eV [15] and the best multi-reference configuration interaction value (3.58 eV) reported previously by the present authors. The calculated first adiabatic ionization potential of As2 (9.67 eV) was found to be in good agreement with the experimental result.

Key words: Multi-reference coupled pair approximation Multi-reference single and double configuration interaction Size consistency Spectroscopic constants Ionization potential 

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Copyright information

© Springer-Verlag Berlin Heidelberg 1998

Authors and Affiliations

  • Kiyoshi Tanaka
    • 1
  • Yuji Mochizuki
    • 2
  1. 1.Division of Natural Sciences, The University of Electro-Communications, 1-5-1, Chofugaoka, Chofu, Tokyo, 182, JapanJP
  2. 2.Exploratory Research Laboratory, Fundamental Research Laboratories, NEC Corporation, Miyukigaoka 34, Tsukuba, Ibaraki, 305, JapanJP

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