Velocity-dependent property surfaces and the theory of vibrational circular dichroism

The familiar idea of a molecular property surface in which a property (such as the dipole moment) is expressed as a function of nuclear coordinates R I , is extended to cover properties odd under time-reversal by including the nuclear velocities ·R I as variables. One such property is the magnetic d...

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Bibliographic Details
Published inChemical physics Vol. 112; no. 1; pp. 1 - 14
Main Authors Buckingham, A.D., Fowler, P.W., Galwas, P.A.
Format Journal Article
LanguageEnglish
Published Amsterdam Elsevier B.V 15.02.1987
Elsevier
Subjects
Atomic and molecular physics
Exact sciences and technology
Molecular properties and interactions with photons
Optical activity and dichroism; magnetooptical and electrooptical spectra
Physics
Vibrational transition
Diatomic molecule
Electric field
Transition moment
Born Oppenheimer approximation
Intensity
Paramagnetism
Theoretical study
Velocity
Dipole moment
Circular dichroism
Magnetic moment
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Summary:The familiar idea of a molecular property surface in which a property (such as the dipole moment) is expressed as a function of nuclear coordinates R I , is extended to cover properties odd under time-reversal by including the nuclear velocities ·R I as variables. One such property is the magnetic dipole moment m . This approach relates magnetic dipole vibrational transition moments to derivatives (∂ m / ∂ ·R I ) which may be calculated within the clamped-nucleus approximation, and used in the theory of vibrational circular dichroism. The same derivatives describe the electric field at a nucleus induced by an external dynamic magnetic field, leading to a physically transparent description of VCD. Sum rules relate these derivatives to the molecular paramagnetizability.
ISSN:0301-0104
DOI:10.1016/0301-0104(87)85017-6