6533b86cfe1ef96bd12c8caa

RESEARCH PRODUCT

Resonance in Interacting Induced-Dipole Polarizing Force Fields: Application to Force-Field Derivatives

Gloria CastellanoFrancisco Torrens

subject

lcsh:T55.4-60.8Molecular physicsForce field (chemistry)lcsh:QA75.5-76.95Theoretical Computer Scienceelectric field gradientPolarizabilityAtomPhysics::Atomic and Molecular ClustersMoleculederivativelcsh:Industrial engineering. Management engineeringPhysics::Atomic PhysicsPhysics::Chemical PhysicsPhysicspolarizing force fieldNumerical AnalysisPolyatomic iondipole momentDiatomic moleculepolarizabilityelectric fieldComputational MathematicsDipoleComputational Theory and Mathematicsresonanceinteracting induced-dipole polarizationlcsh:Electronic computers. Computer scienceElectric field gradient

description

The Silberstein model of the molecular polarizability of diatomic molecules, generalized by Applequist et al. for polyatomic molecules, is analyzed. The atoms are regarded as isotropically polarizable points located at their nuclei, interacting via the fields of their induced dipoles. The use of additive values for atom polarizabilities gives poor results, in some cases leading to artificial predictions of absorption bands. The molecular polarizability of methane and its derivative are computed. The agreement with experimental mean molecular polarizabilities is within 1–5%. A hypothesis is indispensable for a suitable representation of polarizability derivative.

yearjournalcountryeditionlanguage
2009-03-10Algorithms
10.3390/a2010437http://www.mdpi.com/1999-4893/2/1/437/