Приказ основних података о документу

dc.creatorKomainda, A.
dc.creatorOstojić, Bojana
dc.creatorKoeppel, H.
dc.date.accessioned2019-01-30T17:35:27Z
dc.date.available2019-01-30T17:35:27Z
dc.date.issued2013
dc.identifier.issn1089-5639
dc.identifier.urihttps://cer.ihtm.bg.ac.rs/handle/123456789/1240
dc.description.abstractThe nonadiabatic photodynamics of s-trans-butadiene in its lowest singlet excited states is studied theoretically, using a fully quantal approach. The coupled 1B(u) and 2A(g) states are considered in the calculation, representing the lowest dipole-allowed electronic transition, and the dipole-forbidden state with substantial double-excitation character, respectively. Up to six nuclear degrees of freedom, including out-of-plane dihedral angles, are included. The calculation of the underlying potential energy surfaces relies on the CASPT2 method, where widely different CAS spaces have been compared. The ultrafast electronic population decay is confirmed, proceeding on a time scale of 30-40 fs. Pronounced out-of-plane distortions are obtained for the first time from fully quantal calculations. The complexity of the electronic absorption spectrum increases substantially upon including additional vibrational modes in the calculation. Further computations were performed to facilitate inclusion of the coupling to the ground state in subsequent work.en
dc.publisherAmerican Chemical Society (ACS)
dc.relationDeutsche Forschungsgemeinschaft
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172001/RS//
dc.rightsrestrictedAccess
dc.sourceJournal of Physical Chemistry A
dc.titleAb Initio Quantum Study of Nonadiabatic S-1-S-2 Photodynamics of s-trans-Butadieneen
dc.typearticle
dc.rights.licenseARR
dcterms.abstractОстојић, Бојана; Комаинда, A.; Коеппел, Х.;
dc.citation.volume117
dc.citation.issue36
dc.citation.spage8782
dc.citation.epage8793
dc.citation.other117(36): 8782-8793
dc.citation.rankM21
dc.identifier.pmid23834412
dc.identifier.doi10.1021/jp404340m
dc.identifier.scopus2-s2.0-84884334130
dc.identifier.wos000330145400031
dc.type.versionpublishedVersion


Документи

Thumbnail

Овај документ се појављује у следећим колекцијама

Приказ основних података о документу