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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)
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Schimmelpfennig, B. (författare)
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Norman, P. (författare)
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Macak, P. (författare)
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- Ågren, Hans (författare)
- KTH,Bioteknologi
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Ohta, K. (författare)
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(creator_code:org_t)
- Elsevier BV, 2003
- 2003
- Engelska.
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Ingår i: Journal of Molecular Structure. - : Elsevier BV. - 0166-1280. ; 633:03-feb, 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 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.
Ämnesord
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
Nyckelord
- level-correlated calculations
- molecular electric properties
- polarized basis-sets
- dynamic dipole polarizabilities
- x = o
- c4h4x x
- 2nd hyperpolarizability
- douglas-kroll
- atoms
- integrals
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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