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• W2029068984 startingPage "1577" @default.
• W2029068984 abstract "Abstract Static polarizability and second hyperpolarizability have been calculated for a number of small moleculesCO 2 , OCS, CS 2 , C 2 H 2 , C 2 H 6 , C 3 H 8 , cyclo‐C 3 H 6 , C 3 H 4 , C 3 H 6 , SiH 4 , Si 2 H 6 in the framework of the coupled‐perturbed Hartree‐Fock ( CPHF ) theory. The linear and nonlinear coefficients have been calculated with standard Gaussian basis sets and 3‐21 G bases moderately enlarged with diffuse functions. It is shown that the parallel component of the polarizability saturates rapidly, which suggests that a 3‐21 G basis containing s and p diffuse functions is sufficient to reproduce α zz . For the α xx and α yy components, a 3‐21 G basis with s , p , and d diffuse functions is required. In general, the concordance between α computed with this basis set and the experimental static polarizability is at least of the order of 80%. On the contrary, the computation of the second hyperpolarizability with the same basis set for CO 2 , CS 2 , and C 2 H 2 gives values that are 30% too low, compared to the experimental value. Better results are observed for ethane, propane, and cyclopropane for which the error is lower than 50%. The better agreement observed for the saturated compounds can probably be explained by their saturated character." @default.
• W2029068984 created "2016-06-24" @default.
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• W2029068984 date "1992-06-05" @default.
• W2029068984 modified "2023-10-18" @default.
• W2029068984 title "Ab initio <scp>CPHF</scp> calculations of the static polarizability and second hyperpolarizability of small molecules: Comparisons between standard and moderately large basis sets augmented with diffuse functions" @default.
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• W2029068984 doi "https://doi.org/10.1002/qua.560420530" @default.
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