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Efficient calculation of vibrational magnetic dipole transition moments and rotational strengths

✍ Scribed by R.D. Amos; N.C. Handy; K.J. Jalkanen; P.J. Stephens

Publisher: Elsevier Science
Year: 1987
Tongue: English
Weight: 414 KB
Volume: 133
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(87)80046-5

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✦ Synopsis

A priori prediction of vibrational magnetic dipole transition moments and vibrational strengths requires the calculation of the overlap integral of the derivatives of the electronic wavefunction with respect to nuclear displacement and an external magnetic field. The efficient calculation of this integral, using coupled Hartree-Fock theory, is described.

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