Calculation of the Nonlinear Optical Properties of Molecules

A finite field method for the calculation of polarizabilities and hyperpolarizabilities is developed based on both an energy expansion and a dipole moment expansion. This procedure is implemented in the MOPAC semiempirical program. Values and components of the dipole moment (mu), polarizability (alp...

Ausführliche Beschreibung

Bibliographische Detailangaben

Hauptverfasser:	Kurtz, Henry A, Stewart, James J, Dieter, Kenneth M
Format:	Report
Sprache:	eng
Schlagworte:	Atomic and Molecular Physics and Spectroscopy BENZENE COMPUTATIONS DIPOLE MOMENTS ENERGY EXPANSION HAMILTONIAN FUNCTIONS HYPERPOLARIZABILITY MNDO ORBITALS MOLECULAR ORBITALS NONLINEAR SYSTEMS OPTICAL PROPERTIES POLARIZATION REPRINTS
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