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MCSCF+MRCI calculation of diagonal and transition dipole moments in CuCl

✍ Scribed by A. Ramirez-Solis; J. Schamps; J.M. Delaval

Publisher: Elsevier Science
Year: 1992
Tongue: English
Weight: 369 KB
Volume: 188
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(92)80873-a

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✦ Synopsis

The zeroth-and first-order (Moller-Plesset) MRCI wavefunctions for the nine lowest-lying electronic states of CuCI are used to calculate diagonal and transition dipole moments. For the diagonal dipole moments the MCSCF molecular orbitals were used, thus leading to accurate results. In the case of transition moments, the MCSCF MOs of one state or those of the other were used to avoid problems involved with nonorthogonal basis sets. The calculated electronic transition dipole moments between ionic excited states are found to be so small that these infrared radiative channels are insignificant compared to the visible ones, at least for the observed states. This confirms earlier assignments based on measured lifetimes, except for the A state that is now thought to be 3)2+ rather than 3ri2.

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