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Titolo:
Franck-Condon spectral calculations on trans-hydroquinone
Autore:
Patwari, GN; Wategaonkar, S; Prasad, MD;
Indirizzi:
Tata Inst Fundamental Res, Dept Chem Sci, Colaba 400005, Mumbai, India Tata Inst Fundamental Res Colaba Mumbai India 400005 00005, Mumbai, India Univ Hyderabad, Sch Chem, Hyderabad 500046, Andhra Pradesh, India Univ Hyderabad Hyderabad Andhra Pradesh India 500046 ndhra Pradesh, India
Titolo Testata:
CHEMICAL PHYSICS LETTERS
fascicolo: 1-2, volume: 344, anno: 2001,
pagine: 229 - 235
SICI:
0009-2614(20010817)344:1-2<229:FSCOT>2.0.ZU;2-7
Fonte:
ISI
Lingua:
ENG
Soggetto:
INTRAMOLECULAR VIBRATIONAL REDISTRIBUTION; COUPLED-CLUSTER APPROACH; AB-INITIO CALCULATIONS; ENERGY REDISTRIBUTION; EXCITED-STATE; DYNAMICS; SPECTROSCOPY; PYRAZINE; PHOTODISSOCIATION; ALKYLBENZENES;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
30
Recensione:
Indirizzi per estratti:
Indirizzo: Wategaonkar, S Tata Inst Fundamental Res, Dept Chem Sci, Homi Bhabha Rd, Colaba 400005, Mumbai, India Tata Inst Fundamental Res Homi Bhabha Rd ColabaMumbai India 400005
Citazione:
G.N. Patwari et al., "Franck-Condon spectral calculations on trans-hydroquinone", CHEM P LETT, 344(1-2), 2001, pp. 229-235

Abstract

In this Letter we present an application of the correlation function approach to calculate the Franck-Condon spectra of polyatomic molecules. A coupled-cluster method was used for the time propagation of the wavefunction using a quadratic Hamiltonian. The dispersed fluorescence spectra from varioussingle vibronic excitations of trans-hydroquinone were calculated and compared with the experimentally observed spectra. The agreement between the calculated and experimental spectra was found to be excellent after some empirical adjustments to the potential displacements. (C) 2001 Elsevier ScienceB.V. All rights reserved.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 07/07/20 alle ore 12:20:49