Endre søk
RefereraExporteraLink to record
Permanent link

Direct link
Referera
Referensformat
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Annet format
Fler format
Språk
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Annet språk
Fler språk
Utmatningsformat
  • html
  • text
  • asciidoc
  • rtf
Analytical gradients for core-excited states in the algebraic diagrammatic construction (ADC) framework
KTH, Skolan för kemi, bioteknologi och hälsa (CBH), Teoretisk kemi och biologi. Pohang Univ Sci & Technol POSTECH, Dept Chem, Pohang 37673, South Korea.ORCID-id: 0000-0003-1671-8298
Heidelberg Univ, Interdisciplinary Ctr Sci Comp, D-69120 Heidelberg, Germany..
Heidelberg Univ, Interdisciplinary Ctr Sci Comp, D-69120 Heidelberg, Germany..
Korea Adv Inst Sci & Technol, Dept Chem, Daejeon 34141, South Korea..ORCID-id: 0000-0002-2392-3962
Vise andre og tillknytning
2021 (engelsk)Inngår i: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 155, nr 4, artikkel-id 044106Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

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.

sted, utgiver, år, opplag, sider
AIP Publishing , 2021. Vol. 155, nr 4, artikkel-id 044106
HSV kategori
Identifikatorer
URN: urn:nbn:se:kth:diva-302001DOI: 10.1063/5.0058221ISI: 000692373900001PubMedID: 34340367Scopus ID: 2-s2.0-85111674108OAI: oai:DiVA.org:kth-302001DiVA, id: diva2:1594909
Merknad

QC 20210916

Tilgjengelig fra: 2021-09-16 Laget: 2021-09-16 Sist oppdatert: 2022-06-25bibliografisk kontrollert

Open Access i DiVA

Fulltekst mangler i DiVA

Andre lenker

Forlagets fulltekstPubMedScopus

Person

Brumboiu, Iulia E.Norman, Patrick

Søk i DiVA

Av forfatter/redaktør
Brumboiu, Iulia E.Rhee, Young MinNorman, Patrick
Av organisasjonen
I samme tidsskrift
Journal of Chemical Physics

Søk utenfor DiVA

GoogleGoogle Scholar

doi
pubmed
urn-nbn

Altmetric

doi
pubmed
urn-nbn
Totalt: 98 treff
RefereraExporteraLink to record
Permanent link

Direct link
Referera
Referensformat
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Annet format
Fler format
Språk
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Annet språk
Fler språk
Utmatningsformat
  • html
  • text
  • asciidoc
  • rtf