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Theoretical studies on molecular magnetic properties
KTH, School of Biotechnology (BIO), Theoretical Chemistry (closed 20110512).
2010 (English)Licentiate thesis, comprehensive summary (Other academic)
Place, publisher, year, edition, pages
Stockholm: US-AB , 2010. , 39 p.
Series
Trita-BIO-Report, ISSN 1654-2312 ; 2010.16
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-25887ISBN: 978-91-7415-718-5 (print)OAI: oai:DiVA.org:kth-25887DiVA: diva2:360469
Presentation
2010-09-17, RB15 AlbaNova, Stockholm, 12:50 (English)
Opponent
Supervisors
Note
QC 20101103Available from: 2010-11-03 Created: 2010-11-03 Last updated: 2011-11-23Bibliographically approved
List of papers
1. Restricted-unrestricted density functional theory for hyperfine coupling constants: vanadium complexes
Open this publication in new window or tab >>Restricted-unrestricted density functional theory for hyperfine coupling constants: vanadium complexes
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(English)Manuscript (preprint) (Other academic)
National Category
Theoretical Chemistry
Identifiers
urn:nbn:se:kth:diva-25044 (URN)
Note
QC 20101006Available from: 2010-10-06 Created: 2010-10-06 Last updated: 2010-11-03Bibliographically approved
2. Zero-point vibrational corrections to isotropic hyperfine coupling constants in polyatomic molecules
Open this publication in new window or tab >>Zero-point vibrational corrections to isotropic hyperfine coupling constants in polyatomic molecules
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2011 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 13, no 2, 696-707 p.Article in journal (Refereed) Published
Abstract [en]

The present work addresses isotropic hyperfine coupling constants in polyatomic systems with a particular emphasis on a largely neglected, but a posteriori significant, effect, namely zero-point vibrational corrections. Using the density functional restricted-unrestricted approach, the zero-point vibrational corrections are evaluated for the allyl radical and four of its derivatives. In addition for establishing the numerical size of the zero-point vibrational corrections to the isotropic hyperfine coupling constants, we present simple guidelines useful for identifying hydrogens for which such corrections are significant. Based on our findings, we critically re-examine the computational procedures used for the determination of hyperfine coupling constants in general as well as the practice of using experimental hyperfine coupling constants as reference data when benchmarking and optimizing exchange-correlation functionals and basis sets for such calculations.

Place, publisher, year, edition, pages
RSC Publishing, 2011
National Category
Physical Chemistry Atom and Molecular Physics and Optics
Identifiers
urn:nbn:se:kth:diva-25886 (URN)10.1039/c0cp01443e (DOI)000285390400041 ()21063618 (PubMedID)2-s2.0-79953248258 (Scopus ID)
Funder
Swedish e‐Science Research Center
Note
QC 20101103. Updated from manuscript to article in journal. 20111220 The published version of this article is deposited in DiVA by permission of the publisher. The pdf may however by no means be further made available or distributed.Available from: 2010-11-03 Created: 2010-11-03 Last updated: 2017-12-12Bibliographically approved

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  • apa
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