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Optimization of core–valence states of molecules
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0002-1763-9383
2017 (English)In: Molecular Physics, ISSN 0026-8976, E-ISSN 1362-3028, Vol. 115, no 1-2, 252-259 p.Article in journal (Refereed) Published
Abstract [en]

Core–valence double-electron ionisation spectra of a few small molecules–carbon monoxide, ammonia, methyl fluoride and thiophene–are presented and analysed using the self-consistent field algorithm introduced by Hans Jørgen Jensen 30 years ago. It confirms the utility of this algorithm, frequently employed to obtain stable and sharp convergence of wave functions for the benefit of calculations of a great variety of molecular properties, thus also for optimisation of core–valence states and for the interpretation of the corresponding spectra.

Place, publisher, year, edition, pages
Taylor & Francis, 2017. Vol. 115, no 1-2, 252-259 p.
Keyword [en]
ammonia, Core–valence states, double-electron ionisation spectra, thiophene, X-ray spectroscopy, Carbon, Carbon monoxide, Ionization, Molecules, Wave functions, X ray spectroscopy, Electron ionisation, Methyl fluoride, Molecular properties, Optimisations, Self-consistent field, Small molecules, Valence state, Optimization
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-202215DOI: 10.1080/00268976.2016.1266054ISI: 000396794700020Scopus ID: 2-s2.0-85003847777OAI: oai:DiVA.org:kth-202215DiVA: diva2:1082991
Note

Correspondence Address: Valiev, R.R.; Department of Theoretical Chemistry and Biology, School of Biotechnology, KTH Royal Institute of TechnologySweden; email: valievrashid@gmail.com. QC 20170320

Available from: 2017-03-20 Created: 2017-03-20 Last updated: 2017-11-29Bibliographically approved

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Valiev, Rashid R.Ågren, Hans

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