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Vibration–rotation transition dipoles from first principles

✍ Scribed by Tennyson, Jonathan

Book ID
123450910
Publisher
Elsevier Science
Year
2014
Tongue
English
Weight
538 KB
Volume
298
Category
Article
ISSN
0022-2852

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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 in