Efficient calculation of vibrational magnetic dipole transition moments and rotational strengths |
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| Affiliation: | 1. Indian Institute of Technology Guwahati, Guwahati 781039, Assam, India;2. Indian Institute of Science Bangalore, Bengaluru 560012, Karnataka, India;2. Veneto Institute of Oncology IOV—IRCCS, Padua, Italy;2. iMed.ULisboa—Research Institute for Medicines, Faculty of Pharmacy, Universidade de Lisboa, Lisbon, Portugal;2. Groupe de Biophysique Moléculaire, Sorbonne Paris Cité, Université Paris 13, UFR Santé-Médecine-Biologie Humaine, Bobigny, France;3. Institut Pasteur, Unité de Chimie des Biomolécules, UMR 3523, Paris Cedex 15, France;4. Instituto de Estructura de la Materia, IEM-CSIC, Serrano 121, Madrid, Spain;5. Institut Pasteur, Plate-Forme de Biophysique de Macromolécules et de leurs Interactions, Paris Cedex 15, France;6. Laboratoire Jean-Perrin, Sorbonne Université, UPMC Univ. Paris 06, CNRS UMR 8237, Paris, France;2. Centro de Análises Proteômicas e Bioquímicas, Programa de Pós-Graduação em Ciências Genômicas e Biotecnologia, Universidade Católica de Brasília, Brasília, Brazil;3. S-inova Biotech, Programa de Pós-Graduação em Biotecnologia, Universidade Católica Dom Bosco, Campo Grande, Brazil |
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| Abstract: | 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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