A multidimensional microcanonical Monte Carlo study of S0-T1 intersystem crossing of isocyanic acid
2009 (English)In: Science in China Series B: Chemistry, ISSN 1006-9291, Vol. 52, no 11, 1885-1891 p.Article in journal (Refereed) Published
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.
multi-dimensional Monte Carlo, microcanical nondiabatic rate theory, intersystem crossing, isocyanic acid
IdentifiersURN: urn:nbn:se:kth:diva-11899DOI: 10.1007/s11426-009-0259-9ISI: 000272032700021ScopusID: 2-s2.0-72149110634OAI: oai:DiVA.org:kth-11899DiVA: diva2:288496