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Theoretical studies of dynamic interactions in excited states of hydrogen-bonded systems

Theoretical studies of dynamic interactions in excited ...

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dc.contributor.author Wójcik, Marek [SAP11006197] pl
dc.contributor.author Boczar, Marek [SAP11013302] pl
dc.contributor.author Boda, Łukasz [SAP11019914] pl
dc.date.accessioned 2018-12-04T14:14:03Z
dc.date.available 2018-12-04T14:14:03Z
dc.date.issued 2012 pl
dc.identifier.issn 1687-9228 pl
dc.identifier.uri https://ruj.uj.edu.pl/xmlui/handle/item/62578
dc.language eng pl
dc.rights Udzielam licencji. Uznanie autorstwa 3.0 *
dc.rights.uri http://creativecommons.org/licenses/by/3.0/legalcode *
dc.title Theoretical studies of dynamic interactions in excited states of hydrogen-bonded systems pl
dc.type JournalArticle pl
dc.description.additional Bibliogr. 985490-16 - 985490-17. pl
dc.identifier.weblink https://www.hindawi.com/journals/jamp/2012/985490/ pl
dc.abstract.en Theoretical model for vibrational interactions in the hydrogen-bonded benzoic acid dimer is presented. The model takes into account anharmonic-type couplings between the high-frequency O–H and the low-frequency O··· O stretching vibrations in two hydrogen bonds, resonance interactions between two hydrogen bonds in the dimer, and Fermi resonance between the O–H stretching fundamental and the first overtone of the O–H in-plane bending vibrations. The model is used for theoretical simulation of the O–H stretching IR absorption bands of benzoic acid dimers in the gas phase in the first excited singlet state. Ab initio CIS and CIS(D)/CIS/6-311++G(d,p) calculations have been carried out in the A state of tropolone. The grids of potential energy surfaces ˜ along the coordinates of the tunneling vibration and the low-frequency coupled vibration have been calculated. Two-dimensional model potentials have been fitted to the calculated potential energy surfaces. The tunneling splittings for vibrationally excited states have been calculated and compared with the available experimental data. The model potential energy surfaces give good estimation of the tunneling splittings in the vibrationally ground and excited states of tropolone, and explain monotonic decrease in tunneling splittings with the excitation of low-frequency out-of-plane modes and increase of the tunneling splittings with the excitation of low-frequency planar modes. pl
dc.description.volume 2012 pl
dc.identifier.doi 10.1155/2012/985490 pl
dc.identifier.eissn 1687-9236 pl
dc.title.journal Journal of Atomic, Molecular, and Optical Physics pl
dc.language.container eng pl
dc.date.accession 2018-12-04 pl
dc.affiliation Wydział Chemii : Zakład Chemii Fizycznej i Elektrochemii pl
dc.subtype ReviewArticle pl
dc.identifier.articleid 985490 pl
dc.rights.original CC-BY; otwarte czasopismo; ostateczna wersja wydawcy; w momencie opublikowania; 0 pl
dc.identifier.project ROD UJ / OP pl


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Udzielam licencji. Uznanie autorstwa 3.0 Except where otherwise noted, this item's license is described as Udzielam licencji. Uznanie autorstwa 3.0