Ab initio calculations of static dipole polarizabilities and Cauchy moments for the halomethanes, CHmClnF4mn Y. N. Kalugina, A. J. Thakkar
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ArticleSubject(s): Коши моменты | поляризуемость | галометаныGenre/Form: статьи в журналах Online resources: Click here to access online
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Chemical physics letters Vol. 644. P. 20-24Abstract: Coupled-cluster calculations of the static electronic dipole polarizabilities and Cauchy moments are reported for all 15 halomethanes CHmClnF4−m−n. Comparison with available experimental static polarizabilities is made. Excluding three experimental values which seem to be in error, the mean absolute deviation between the CCSD(T) values and experiment is a rather satisfactory 0.5 atomic units for the remaining 11 halomethanes. More experimental work is needed for the polarizabilities of CHCl2F, CCl3F, and CH2Cl2. Additivity approximations work moderately well for α = S(−2) and progressively less well for S(−2k − 2) as k increases.
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Coupled-cluster calculations of the static electronic dipole polarizabilities and Cauchy moments are reported for all 15 halomethanes CHmClnF4−m−n. Comparison with available experimental static polarizabilities is made. Excluding three experimental values which seem to be in error, the mean absolute deviation between the CCSD(T) values and experiment is a rather satisfactory 0.5 atomic units for the remaining 11 halomethanes. More experimental work is needed for the polarizabilities of CHCl2F, CCl3F, and CH2Cl2. Additivity approximations work moderately well for α = S(−2) and progressively less well for S(−2k − 2) as k increases.
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