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- W2082355380 abstract "Following an improvement in molecular electric polarizability due to the implementation of basis set deorthogonalization in MNDO calculations, similar calculations are taken up to explore the effect upon first and second hyperpolarizability tensors. Although sufficient experimental data are not available to substantiate these calculations, the results of various ab initio calculations and of some recent INDO/S TDA and finite field (FF) calculations on the first hyperpolarizability (β) of a few small systems are available for comparison. Very little supporting data are available for the second hyperpolarizability (γ) components. We observe that while the magnitudes of average β values are comparable in MNDO and MNDO/D, there is a decrease in the values of 〈γ〉 calculated using MNDO/D." @default.
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- W2082355380 date "1991-12-01" @default.
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- W2082355380 title "MNDO and MNDO/D finite field calculations of molecular polarizability and hyperpolarizabilities" @default.
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- W2082355380 doi "https://doi.org/10.1016/0166-1280(91)85149-2" @default.
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