The Journal of Chemical Physics · 1972 · 106 citations · 31 references
Natural SciencesChemistryPhysicsComputational ChemistryPhysical ChemistryQuantum ChemistryAb Initio MethodsElectronic StructureInfrared SpectroscopyMolecular Orbital TheoryMolecular RotationVibrational StructureMolecular WavefunctionsMomentsRotational Line StrengthsRotational-vibrational StructureRotational-vibrational TransitionsTransition Dipole MomentsTransition MomentsVibrational Analysis
Using accurate ab initio calculated potential curves and electronic wavefunctions for the states X 1Σ+, A 1Σ+, B 1Π, 3Σ+, and Π3 for LiH, various properties were calculated. These include dipole and quadrupole moment, field gradient at the nuclei, etc. Rotation-vibrational wavefunctions were obtained and a rotation-vibrational analysis was carried out. Some of the properties obtained were averaged over the appropriate rotation-vibrational wavefunctions. In addition electronic transition moments were computed and from this uv and ir line strengths were obtained. In general the agreement with experimental values, where available, is satisfactory.
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