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Ab initio CASSCF and MRSDCI calculations of the (C6H6)2+ radical by Eisaku Miyoshi; Tetsuya Ichikawa; Tomonari Sumi; Yoshiko Sakai; Norihiro Shida is a Physics and Astronomy article available to read on EtoBox.

What is Ab initio CASSCF and MRSDCI calculations of the (C6H6)2+ radical about?

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) ~-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.

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

Author

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

Publisher

Elsevier Science; Elsevier ; Elsevier BV (ISSN 0009-2614)

Published

1997

Language

EN

Field

Physics and Astronomy (Physical Sciences)