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Relativistic effect...
Relativistic effects on linear and non-linear polarizabilities of the furan homologues
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- Jansik, B. (författare)
- Laboratory of Theoretical Chemistry, Department of Biotechnology, Royal Institute of Technology, Teknikringen 30, SE-10691 Stockholm, Sweden
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- Schimmelpfennig, B. (författare)
- Laboratory of Theoretical Chemistry, Department of Biotechnology, Royal Institute of Technology, Teknikringen 30, SE-10691 Stockholm, Sweden
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- Norman, Patrick (författare)
- Linköpings universitet,Tekniska högskolan,Beräkningsfysik
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- Macak, P. (författare)
- Department of Chemistry, University of Oslo, P.O. Box 1033 Blindern, N-0315 Oslo, Norway
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- Agren, H. (författare)
- Ågren, H., Laboratory of Theoretical Chemistry, Department of Biotechnology, Royal Institute of Technology, Teknikringen 30, SE-10691 Stockholm, Sweden
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- Ohta, K. (författare)
- Photonics Research Institute, Natl. Inst. Adv. Indust. Sci./Tech., Kansai Center, 1-8-31 Midorigaoka, Ikeda, Osaka 563-8577, Japan
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(creator_code:org_t)
- 2003
- 2003
- Engelska.
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Ingår i: Journal of Molecular Structure. - 0166-1280. ; 633:2-3, s. 237-246
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- First principles calculations including relativistic effects are carried out for dipole moments, polarizabilities, first- and second-order hyperpolarizabilities for the series of furan homologues XC4H 4, 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. © 2003 Elsevier B.V. All rights reserved.
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