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RESEARCH PRODUCT
Frequency-dependent polarizabilities and first hyperpolarizabilities of CO and H2O from coupled cluster calculations
Ove ChristiansenJohn F. StantonJürgen Gausssubject
Coupled clusterChemistryPhysics::Atomic and Molecular ClustersGeneral Physics and AstronomyPhysics::Atomic PhysicsPhysical and Theoretical ChemistryAtomic physicsExcitationdescription
Abstract Frequency-dependent electronic polarizabilities and first hyperpolarizabilities for CO and H 2 O have been investigated in coupled-cluster response theory calculations. Triple excitation effects have been considered by means of the CC3 model which has recently been implemented for frequency-dependent polarizabilities and first hyperpolarizabilities. The final estimates for polarizabilities and first hyperpolarizabilities are in good agreement with experimental results.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1999-05-01 | Chemical Physics Letters |