Calculation of the Nonlinear Optical Properties of Molecules

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

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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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Beschreibung
Zusammenfassung: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 (alpha), first hyperpolarizability (beta), and second hyperpolarizability (gamma) are calculated as an extension of the usual MOPAC run. Applications to benzene and substituted benzenes are shown as test cases utilizing both MNDO and AM1 Hamiltonians. Pub. in Jnl. of Computational Chemistry, v11 n1 p82-87 1990.