DC Field | Value | Language |
---|---|---|
dc.contributor.author | Brumboiu, Iulia Emilia | ko |
dc.contributor.author | Rehn, Dirk R. | ko |
dc.contributor.author | Dreuw, Andreas | ko |
dc.contributor.author | Rhee, Young Min | ko |
dc.contributor.author | Norman, Patrick | ko |
dc.date.accessioned | 2021-09-14T05:31:03Z | - |
dc.date.available | 2021-09-14T05:31:03Z | - |
dc.date.created | 2021-09-14 | - |
dc.date.created | 2021-09-14 | - |
dc.date.created | 2021-09-14 | - |
dc.date.created | 2021-09-14 | - |
dc.date.issued | 2021-07 | - |
dc.identifier.citation | JOURNAL OF CHEMICAL PHYSICS, v.155, no.4 | - |
dc.identifier.issn | 0021-9606 | - |
dc.identifier.uri | http://hdl.handle.net/10203/287769 | - |
dc.description.abstract | Expressions for analytical molecular gradients of core-excited states have been derived and implemented for the hierarchy of algebraic diagrammatic construction (ADC) methods up to extended second-order within the core-valence separation (CVS) approximation. We illustrate the use of CVS-ADC gradients by determining relaxed core-excited state potential energy surfaces and optimized geometries for water, formic acid, and benzene. For water, our results show that in the dissociative lowest core-excited state, a linear configuration is preferred. For formic acid, we find that the O K-edge lowest core-excited state is non-planar, a fact that is not captured by the equivalent core approximation where the core-excited atom with its hole is replaced by the "Z + 1" neighboring atom in the periodic table. For benzene, the core-excited state gradients are presented along the Jahn-Teller distorted geometry of the 1s -> pi* excited state. Our development may pave a new path to studying the dynamics of molecules in their core-excited states. (C) 2021 Author(s). | - |
dc.language | English | - |
dc.publisher | AIP Publishing | - |
dc.title | Analytical gradients for core-excited states in the algebraic diagrammatic construction (ADC) framework | - |
dc.type | Article | - |
dc.identifier.wosid | 000692373900001 | - |
dc.identifier.scopusid | 2-s2.0-85111674108 | - |
dc.type.rims | ART | - |
dc.citation.volume | 155 | - |
dc.citation.issue | 4 | - |
dc.citation.publicationname | JOURNAL OF CHEMICAL PHYSICS | - |
dc.identifier.doi | 10.1063/5.0058221 | - |
dc.contributor.localauthor | Rhee, Young Min | - |
dc.contributor.nonIdAuthor | Brumboiu, Iulia Emilia | - |
dc.contributor.nonIdAuthor | Rehn, Dirk R. | - |
dc.contributor.nonIdAuthor | Dreuw, Andreas | - |
dc.contributor.nonIdAuthor | Norman, Patrick | - |
dc.description.isOpenAccess | Y | - |
dc.type.journalArticle | Article | - |
dc.subject.keywordPlus | X-RAY-ABSORPTION | - |
dc.subject.keywordPlus | POTENTIAL-ENERGY SURFACE | - |
dc.subject.keywordPlus | POLARIZATION PROPAGATOR | - |
dc.subject.keywordPlus | SHELL MOLECULES | - |
dc.subject.keywordPlus | SPECTRA | - |
dc.subject.keywordPlus | SCHEME | - |
dc.subject.keywordPlus | REPRESENTATIONS | - |
dc.subject.keywordPlus | INTERPOLATION | - |
dc.subject.keywordPlus | DERIVATIVES | - |
dc.subject.keywordPlus | DYNAMICS | - |
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