6533b7dbfe1ef96bd12713d0
RESEARCH PRODUCT
Improved Algorithms for the Modeling of Vibrational Polyads of Polyatomic Molecules: Application toT,O, andC3Molecules
Jean-paul ChampionAndrei NikitinVl.g. Tyuterevsubject
PhysicsCouplingAnnihilationDiagonalPolyatomic ionBasis functionRotational–vibrational spectroscopyAtomic and Molecular Physics and OpticsMatrix (mathematics)MoleculePhysics::Chemical PhysicsPhysical and Theoretical ChemistryAlgorithmSpectroscopydescription
Abstract Improved algorithms for the construction of rovibrational operators of polyatomic molecules are presented. Vibrationally diagonal and off-diagonal terms are obtained by a specific coupling scheme of creation and annihilation elementary operators. Recursive procedures are used to generate all possible terms and associated basis functions as well as to calculate matrix elements and commutators. Explicit formulations are given forTd,Oh, andC3vmolecules.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1997-03-01 | Journal of Molecular Spectroscopy |