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Geometry optimization of core electron excited molecules
1997 (engelsk)Inngår i: Journal of Molecular Structure: THEOCHEM, ISSN 0166-1280, Vol. 401, nr 1-2, s. 107-115Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

We demonstrate the feasibility of calculations of geometries and potential energy surfaces of core ionized and core excited states of molecular species including full optimization of all electronic and nuclear degrees of freedom. We show by examples that geometry optimization leads to symmetry broken nuclear conformations for ionization/excitation of symmetry delocalized core orbitals. Comparisons between results with the equivalent cores approximation and with full optimization pinpoint the role of the valence-core penetration to obtain the correct optimum geometry, especially along weaker bending and torsion modes. © 1997 Elsevier Science B.V.

sted, utgiver, år, opplag, sider
1997. Vol. 401, nr 1-2, s. 107-115
Emneord [en]
Core excited state, Core ionized state, Geometry optimization, Potential energy surface
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Identifikatorer
URN: urn:nbn:se:kth:diva-198841DOI: 10.1016/s0166-1280(96)04991-3Scopus ID: 2-s2.0-0010307027OAI: oai:DiVA.org:kth-198841DiVA, id: diva2:1058678
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QC 20161222

Tilgjengelig fra: 2016-12-21 Laget: 2016-12-21 Sist oppdatert: 2020-05-11bibliografisk kontrollert

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Norman, P.
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