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A multidimensional microcanonical Monte Carlo study of S0-T1 intersystem crossing of isocyanic acid
KTH, School of Biotechnology (BIO), Theoretical Chemistry.
KTH, School of Biotechnology (BIO), Theoretical Chemistry.ORCID iD: 0000-0003-0007-0394
2009 (English)In: Science in China Series B: Chemistry, ISSN 1006-9291, E-ISSN 1862-2771, Vol. 52, no 11, 1885-1891 p.Article in journal (Refereed) Published
Abstract [en]

A general formula for multi-dimensional Monte Carlo microcanonical nonadiabatic rate constant expressed in configuration space is applied to calculate the rate of intersystem crossing (ISC) between the ground (S0) and first excited triplet (T1) states for isocyanic acid. One-, two- and three-dimensional potential energy surfaces are constructed by the CCSD calculations, which are used for Monte Carlo sampling. The calculated S0→T1 ISC rate is in good agreement with experimental findings, which gives us reason to expect that the multi-dimensional Monte Carlo microcanonical nonadiabatic rate theory is one of very effective methods for calculating nonadiabatic transition rate of a polyatomic molecule.

Place, publisher, year, edition, pages
China: Science in China Press, co-published with Springer-Verlag GmbH , 2009. Vol. 52, no 11, 1885-1891 p.
Keyword [en]
multi-dimensional Monte Carlo, microcanical nondiabatic rate theory, intersystem crossing, isocyanic acid
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-11899DOI: 10.1007/s11426-009-0259-9ISI: 000272032700021Scopus ID: 2-s2.0-72149110634OAI: oai:DiVA.org:kth-11899DiVA: diva2:288496
Note
QC20100719Available from: 2010-01-29 Created: 2010-01-21 Last updated: 2017-12-12Bibliographically approved
In thesis
1. Theoretical Studies on Kinetics of Molecular Excited States
Open this publication in new window or tab >>Theoretical Studies on Kinetics of Molecular Excited States
2010 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

HTML clipboardKinetics on molecular excited states is a challenging subject in the field of theoretical chemistry. This thesis pays attention to theoretical studies on kinetics of photo-induced processes, including photo-chemical reactions, radiative and non-radiative transitions (intersystem crossing and internal conversion) in molecular and bio-related systems.

One- or multi- dimensional potential energy surfaces (PESs) not only provide qualitative mechanistic explanation for excited state decay, but also make it possible to perform kinetic simulations. We have constructed several types of PESs by using computational methods of high-accuracy for a variety of systems of interest. In particular, density functional theory (DFT) and couple cluster singles and doubles (CCSD) method are employed to build PESs of the ground and lowest triple states. For medium-sized molecules, the complete active space self-consistent (CASSCF) method is used for constructing the PESs of excited states.

Various kinetic theories for the decay processes of excite states are briefly introduced, in particularly adiabatic and nonadiabatic Rice–Ramsperger–Kassel -Marcus (RRKM) approaches for the kinetics of nonradiative decay of excited 2-aminopridine molecule. Special attention has been devoted to Monte Carlo transition state theory which can provide an efficient way to predict the rate of nonradiative transitions of polyatomic molecules on multi-dimensional PESs. Examples of Monte Carlo simulations on the intersystem crossing of isocyanic acid and a model molecule of hexacoordinate heme, as well as internal conversion process for 2-amininopyridine dimer and the adenine-thymine base pair are presented.

Place, publisher, year, edition, pages
Stockholm: KTH, 2010. 62 p.
Series
Trita-BIO-Report, ISSN 1654-2312 ; 2010:2
National Category
Theoretical Chemistry
Identifiers
urn:nbn:se:kth:diva-11994 (URN)978-91-7415-551-8 (ISBN)
Public defence
2010-03-05, FB 53 Svedbergssalen, Roslagstullsbacken 21, AlbaNova, Stockholm, 10:00 (English)
Opponent
Supervisors
Note
QC20100720Available from: 2010-02-09 Created: 2010-02-08 Last updated: 2012-03-28Bibliographically approved

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