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

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

doi:10.1016/S0009-2614(97)00773-2

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 journal › Article › peer-review

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 C_2h geometries. Sandwich (D_6h) and T-shaped (C_2v) 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 language	English
Pages (from-to)	404-408
Number of pages	5
Journal	Chemical Physics Letters
Volume	275
Issue number	3-4
DOIs	https://doi.org/10.1016/S0009-2614(97)00773-2
Publication status	Published - Aug 29 1997
Externally published	Yes

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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10.1016/S0009-2614(97)00773-2

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title = "Ab initio CASSCF and MRSDCI calculations of the (C6H6)+2 radical",

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.",

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T1 - Ab initio CASSCF and MRSDCI calculations of the (C6H6)+2 radical

AU - Miyoshi, Eisaku

AU - Ichikawa, Tetsuya

AU - Sumi, Tomonari

AU - Sakai, Yoshiko

AU - Shida, Norihiro

PY - 1997/8/29

Y1 - 1997/8/29

N2 - 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.

AB - 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.

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

Abstract

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