Ab initio CASSCF and MRSDCI calculations of the (C6H6)+2 radical

Eisaku Miyoshi, Tetsuya Ichikawa, Tomonari Sumi, Yoshiko Sakai, Norihiro Shida

Research output: Contribution to journalArticle

20 Citations (Scopus)

Abstract

Ab initio complete active space self-consistent field (CASSCF) and multireference singly and doubly excited configuration interaction (MRSDCI) calculations were performed for the (C6H6)+2 radical. The calculations revealed that the global minima of the ground state of (C6H6)+2 are at distorted C2h geometries. Sandwich (D6h) and T-shaped (C2v) structures are higher in energy than the minima by 0.4 and 3.7 kcal/mol, respectively. The calculated binding energy is 15.0 kcal/mol compared with an observed value of 20.6 ± 1.0 kcal/mol. The excitation energies of low-lying excited states are discussed.

Original languageEnglish
Pages (from-to)404-408
Number of pages5
JournalChemical Physics Letters
Volume275
Issue number3-4
Publication statusPublished - Aug 29 1997
Externally publishedYes

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configuration interaction
self consistent fields
Excitation energy
Binding energy
Excited states
Ground state
excitation
binding energy
ground state
Geometry
energy
geometry

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics

Cite this

Miyoshi, E., Ichikawa, T., Sumi, T., Sakai, Y., & Shida, N. (1997). Ab initio CASSCF and MRSDCI calculations of the (C6H6)+2 radical. Chemical Physics Letters, 275(3-4), 404-408.

Ab initio CASSCF and MRSDCI calculations of the (C6H6)+2 radical. / Miyoshi, Eisaku; Ichikawa, Tetsuya; Sumi, Tomonari; Sakai, Yoshiko; Shida, Norihiro.

In: Chemical Physics Letters, Vol. 275, No. 3-4, 29.08.1997, p. 404-408.

Research output: Contribution to journalArticle

Miyoshi, E, Ichikawa, T, Sumi, T, Sakai, Y & Shida, N 1997, 'Ab initio CASSCF and MRSDCI calculations of the (C6H6)+2 radical', Chemical Physics Letters, vol. 275, no. 3-4, pp. 404-408.
Miyoshi E, Ichikawa T, Sumi T, Sakai Y, Shida N. Ab initio CASSCF and MRSDCI calculations of the (C6H6)+2 radical. Chemical Physics Letters. 1997 Aug 29;275(3-4):404-408.
Miyoshi, Eisaku ; Ichikawa, Tetsuya ; Sumi, Tomonari ; Sakai, Yoshiko ; Shida, Norihiro. / Ab initio CASSCF and MRSDCI calculations of the (C6H6)+2 radical. In: Chemical Physics Letters. 1997 ; Vol. 275, No. 3-4. pp. 404-408.
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