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Toward Fully Nonempirical Simulations of Optical Band Shapes of Molecules in Solution: A Case Study of Heterocyclic Ketoimine Difluoroborates
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0003-0185-5724
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology. KTH, Centres, SeRC - Swedish e-Science Research Centre.ORCID iD: 0000-0003-2729-0290
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2015 (English)In: Journal of Physical Chemistry A, ISSN 1089-5639, E-ISSN 1520-5215, Vol. 119, no 21, 5145-5152 p.Article in journal (Refereed) Published
Abstract [en]

This study demonstrates that a hybrid density functional theory/molecular mechanics approach can be successfully combined with time-dependent wavepacket approach to predict the shape of optical bands for molecules in solutions, including vibrational fine structure. A key step in this treatment is the estimation of the inhomogeneous broadening based on the hybrid approach, where the polarization between solute and atomically decomposed solvent is taken into account in a self-consistent manner. The potential of this approach is shown by predicting optical absorption bands for three heterocyclic ketoimine difluoroborates in solution.

Place, publisher, year, edition, pages
2015. Vol. 119, no 21, 5145-5152 p.
Keyword [en]
Electromagnetic wave absorption, Light absorption, Molecules, Organic compounds, Hybrid approach, Hybrid density functional theory, Inhomogeneous broadening, Optical bands, Time dependent, Vibrational fine structure, Wave-packet approach
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-169963DOI: 10.1021/jp5094417ISI: 000355495100010PubMedID: 25418554Scopus ID: 2-s2.0-84930654609OAI: oai:DiVA.org:kth-169963DiVA: diva2:826546
Funder
Swedish National Infrastructure for Computing (SNIC), SNIC025/12-38Swedish e‐Science Research Center
Note

QC 20150625

Available from: 2015-06-25 Created: 2015-06-25 Last updated: 2017-12-04Bibliographically approved

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Murugan, Natarajan ArulÅgren, Hans

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Zalesny, RobertMurugan, Natarajan ArulGel'mukhanov, FarisRinkevicius, ZilvinasÅgren, Hans
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Journal of Physical Chemistry A
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