19334826

Source:http://linkedlifedata.com/resource/pubmed/id/19334826

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Predicate	Object
rdf:type	pubmed:Citation
lifeskim:mentions	umls-concept:C0007447, umls-concept:C0013850, umls-concept:C0070626, umls-concept:C0205102, umls-concept:C0439807, umls-concept:C0439836, umls-concept:C1704675
pubmed:issue	12
pubmed:dateCreated	2009-4-1
pubmed:abstractText	Quantum chemistry and dynamics of the ground X (2)B(1) and low-lying excited A (2)A(2), B (2)B(2), and C (2)B(1) electronic states of phenylacetylene radical cation are examined here in striving to understand its photostability, long-lived excited electronic states, and resolved (<10 meV) vibrational energy level spectrum. The electronic potential energy surfaces and their nonadiabatic coupling are computed ab initio. A model Hamiltonian is constructed in a diabatic electronic basis for the nuclear dynamical simulations from first principles. Analysis of electronic structure data reveals the relevance of 24 vibrational degrees of freedom in the quantum dynamics of the X-A-B-C coupled electronic states of the radical cation. The complex vibrational energy level spectrum of this coupled electronic manifold is calculated and assigned. Theoretical results are in excellent accord with the experimental photoelectron spectroscopy data. The agreements and discrepancies of the theoretical results are also recorded and discussed with the mass-analyzed threshold ionization and photoinduced Rydberg ionization and photodissociation spectroscopy results of the X and C electronic states, respectively. The lifetimes of the excited electronic states of phenylacetylene radical cation are estimated from the decay of electronic population and are discussed in relation to the available experimental data.
pubmed:language	eng
pubmed:journal	http://linkedlifedata.com/resource/pubmed/journal/0375360
pubmed:status	PubMed-not-MEDLINE
pubmed:month	Mar
pubmed:issn	1089-7690
pubmed:author	pubmed-author:MahapatraSS, pubmed-author:ReddyV SivaranjanaVS
pubmed:issnType	Electronic
pubmed:day	28
pubmed:volume	130
pubmed:owner	NLM
pubmed:authorsComplete	Y
pubmed:pagination	124303
pubmed:year	2009
pubmed:articleTitle	Electronic nonadiabatic interactions and ultrafast internal conversion in phenylacetylene radical cation.
pubmed:affiliation	School of Chemistry, University of Hyderabad, Hyderabad 500 046, India.
pubmed:publicationType	Journal Article