Efficient calculation of vibrational magnetic dipole transition moments and rotational strengths
RD Amos, NC Handy, KJ Jalkanen, PJ Stephens - Chemical physics letters, 1987 - Elsevier
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.
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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