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Rovibronic levels of the CCN(X 2Π) radical

✍ Scribed by W. Gabriel; E.-A. Reinsch; P. Rosmus

Book ID: 103033890
Publisher: Elsevier Science
Year: 1994
Tongue: English
Weight: 399 KB
Volume: 231
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(94)01217-2

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✦ Synopsis

The rovibronic levels in the electronic ground state X 'II of the CCN radical have been calculated from three-dimensional potential energy functions obtained from a complete active space self-consistent treatment and semi-empirical adjustment. About twenty experimentally known rovibronic energy differences have been reproduced with an accuracy of 10 to 20 cm-', and all existingJ=P (PG 7/2) levels up to 2500 cm-' are reported. The electron-nuclear motion and anharmonic coupling effects have been analyzed.

' The CASSCF calculations have been performed with the MOLPRO program suite written by H.-J. Werner and P.J. Knowles, with contributions from J.

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