Matches in SemOpenAlex for { <https://semopenalex.org/work/W2075336952> ?p ?o ?g. }
- W2075336952 abstract "Accurate static dipole polarizabilities and hyperpolarizabilities are calculated for the ground states of the Al, Si, P, S, Cl, and Ar atoms. The finite-field computations use energies obtained with various ab initio methods including Møller–Plesset perturbation theory and the coupled cluster approach. Excellent agreement with experiment is found for argon. The experimental ᾱ for Al is likely to be in error. Only limited comparisons are possible for the other atoms because hyperpolarizabilities have not been reported previously for most of these atoms. Our recommended values of the mean dipole polarizability (in the order Al–Ar) are ᾱ/e2a02Eh−1=57.74, 37.17, 24.93, 19.37, 14.57, and 11.085 with an error estimate of ±0.5%. The recommended values of the mean second dipole hyperpolarizability (in the order Al–Ar) are γ̄/e4a04Eh−3=2.02×105, 4.31×104, 1.14×104, 6.51×103, 2.73×103, and 1.18×103 with an error estimate of ±2%. Our recommended polarizability anisotropy values are Δα/e2a02Eh−1=−25.60, 8.41, −3.63, and 1.71 for Al, Si, S, and Cl respectively, with an error estimate of ±1%. The recommended hyperpolarizability anisotropies are Δγ/e4a04Eh−3=−3.88×105, 4.16×104, −7.00×103, and 1.65×103 for Al, Si, S, and Cl, respectively, with an error estimate of ±4%." @default.
- W2075336952 created "2016-06-24" @default.
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- W2075336952 date "2005-01-04" @default.
- W2075336952 modified "2023-10-16" @default.
- W2075336952 title "Polarizabilities and hyperpolarizabilities for the atoms Al, Si, P, S, Cl, and Ar: Coupled cluster calculations" @default.
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- W2075336952 doi "https://doi.org/10.1063/1.1834512" @default.
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