6533b821fe1ef96bd127c419

RESEARCH PRODUCT

Spectroscopy of XY5Z (C4v) Molecules: Development of the Hamiltonian and the Transition Moment Operators Using a Tensorial Formalism

Vincent BoudonMichel LoeteMaud Rotger

subject

PhysicsTransition dipole momentRotational–vibrational spectroscopyAtomic and Molecular Physics and OpticsFormalism (philosophy of mathematics)Dipolesymbols.namesakePolarizabilityQuantum mechanicssymbolsMoleculePhysics::Atomic PhysicsPhysics::Chemical PhysicsPhysical and Theoretical ChemistrySpectroscopyHamiltonian (quantum mechanics)Spectroscopy

description

We present a development of the Hamiltonian, dipole moment, and polarizability operators of XY(5)Z (C(4v)) molecules using a tensorial formalism derived from the one developed previously in Dijon for XY(6) molecules. These operators are involved in the calculation of the energies and intensities of rovibrational transitions and are essential for spectrum simulations. Expressions for the matrix elements are derived for all these operators. Copyright 2000 Academic Press.

yearjournalcountryeditionlanguage
2000-02-09Journal of Molecular Spectroscopy
https://doi.org/10.1006/jmsp.1999.8035