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- W2034894909 abstract "First principles calculations including relativistic effects are carried out for dipole moments, polarizabilities, first- and second-order hyperpolarizabilities for the series of furan homologues XC4H4, X=O, S, Se, Te, at three different levels of theory; time-dependent Dirac–Hartree–Fock (DHF), time-dependent Hartree–Fock with a Douglas–Kroll transformed one-component Hamiltonian, and time-dependent Hartree–Fock using effective-core potentials. By comparison with the corresponding non-relativistic results, the influence of relativistic effects on the properties as well as the accuracy of previously reported calculations on these molecules using effective-core potentials for selenium and tellurium can be addressed. The obtained results indicate that relativistic effects can be described with comparable accuracy at all three employed levels, and that non-scalar effects, which are explicitly treated only at the time-dependent DHF level, are of minor importance. Frequency dispersion and relativity are found to be additive at the single-determinant level. We find that relativistic effects cannot make up for the earlier identified mismatch between theory and experiment for the non-linear polarizabilities of the heavier homologues. A Bishop–Kirtman analysis of vibrational effects indicates that the same can be said about these." @default.
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- W2034894909 date "2003-08-01" @default.
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- W2034894909 title "Relativistic effects on linear and non-linear polarizabilities of the furan homologues" @default.
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- W2034894909 doi "https://doi.org/10.1016/s0166-1280(03)00278-1" @default.
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