Ab initio analytic polarizability, first and second hyperpolarizabilities of large conjugated organic molecules: Applications to polyenes C4H6 to C22H24

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The static dipole polarizability and second hyperpolarizability tensors are calculated for polyene systems viaabinitiocoupled‐perturbed Hartree–Fock theory. The effect of basis set augmentation on the calculated properties is explored for C4H6and example basis sets are used to calculate the polarizability and second hyperpolarizability for the longer polyenes: C6H8, C8H10, C10H12, C12H14, C14H16,C16H18, C18H20, C20H22, C22H24. Results for the finite polyenes are extrapolated to predict the unit‐cell polarizability and second hyperpolarizability of infinite polyacetylene. The working equations which take advantage of the 2n+1 theorem of perturbation theory for calculating up to the second hyperpolarizability are given, and their implementation is briefly discussed. In particular it is shown that the implementation is readily amenable to parallel processing.

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Bibliography, Theoretical or Mathematical/ ab initio calculations HF calculations molecular polarisability organic compounds/ ab initio analytic polarisability first hyperpolarisability second hyperpolarizabilities conjugated organic molecules polyenes static dipole polarizability hyperpolarizability tensors coupled-perturbed Hartree-Fock theory basis set augmentation finite polyenes unit-cell polarizability infinite polyacetylene 2n+1 theorem perturbation theory parallel processing/ A3120 Specific calculations and results for atoms and molecules A3520M Molecular electric and magnetic moments (and derivatives), polarizability, and magnetic susceptibility