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Titolo:
MODE TO MODE ENERGY-FLOW AMONGST THE RING MODES OF BENZENE
Autore:
SCHRANZ HW;
Indirizzi:
AUSTRALIAN NATL UNIV,RES SCH CHEM CANBERRA ACT 0200 AUSTRALIA
Titolo Testata:
Journal of molecular structure. Theochem
, volume: 368, anno: 1996,
pagine: 119 - 124
SICI:
0166-1280(1996)368:<119:MTMEAT>2.0.ZU;2-0
Fonte:
ISI
Lingua:
ENG
Soggetto:
INTRAMOLECULAR VIBRATIONAL-RELAXATION; BOND FISSION REACTIONS; CLASSICAL TRAJECTORY SIMULATIONS; CD OVERTONES; CH STRETCH; DYNAMICS; SPECTRA; PERDEUTEROBENZENE; 1,2-DIFLUOROETHANE; REDISTRIBUTION;
Keywords:
BENZENE; ENERGY FLOW; INTRAMOLECULAR VIBRATIONAL ENERGY REDISTRIBUTION; OVERTONE LINEWIDTHS; ZERO-POINT ENERGY;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Citazioni:
37
Recensione:
Indirizzi per estratti:
Citazione:
H.W. Schranz, "MODE TO MODE ENERGY-FLOW AMONGST THE RING MODES OF BENZENE", Journal of molecular structure. Theochem, 368, 1996, pp. 119-124

Abstract

How energy moves around the vibrational modes of a polyatomic molecule, such as benzene, is of considerable interest, both spectroscopically and theoretically. Much effort has been devoted to observing and understanding how energy is transferred out of initially excited overtonestates involving the CH stretching modes. Significantly less study has been devoted to an understanding of how and on what timescale energyis transferred amongst the ring modes. Such low frequency modes dominate the vibrational state density and also play a role in the irreversible nature of the decay out of C-H modes. The motivation for the present classical trajectory study, is to model the results of recent experimental observations regarding the extent and timescale of IVR involving the ring modes. The linewidths found experimentally were instrument limited at 1 cm(-1) for a range of excited ring modes for excitations of between 1200 and 8200 cm(-1) yielding an upper limit on the IVR rate of 0.094 ps(-1). This result is consistent with the results of ourtrajectory calculations which reveal an initially rapid decay followed by slow IVR at longer times.

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Documento generato il 08/07/20 alle ore 07:07:01