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Relativistic effects on linear and non-linear polarizabilities of the furan homologues
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2003 (English)In: Journal of Molecular Structure: THEOCHEM, ISSN 0166-1280, Vol. 633, no 03-feb, 237-246 p.Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2003. Vol. 633, no 03-feb, 237-246 p.
Keyword [en]
level-correlated calculations, molecular electric properties, polarized basis-sets, dynamic dipole polarizabilities, x = o, c4h4x x, 2nd hyperpolarizability, douglas-kroll, atoms, integrals
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-22756DOI: 10.1016/s0166-1280(03)00278-1ISI: 000184850000015OAI: oai:DiVA.org:kth-22756DiVA: diva2:341454
Note

QC 20100525

Available from: 2010-08-10 Created: 2010-08-10 Last updated: 2017-01-11Bibliographically approved

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Ågren, Hans

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