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Titolo:
STATISTICAL PROPERTIES OF MOLECULAR-SPECTRA AND MOLECULAR-DYNAMICS - ANALYSIS OF THEIR CORRESPONDENCE IN NO2 AND C2H4+
Autore:
LEITNER DM; KOPPEL H; CEDERBAUM LS;
Indirizzi:
UNIV ILLINOIS,DEPT CHEM URBANA IL 61801 UNIV HEIDELBERG D-69120 HEIDELBERG GERMANY
Titolo Testata:
The Journal of chemical physics
fascicolo: 2, volume: 104, anno: 1996,
pagine: 434 - 443
SICI:
0021-9606(1996)104:2<434:SPOMAM>2.0.ZU;2-A
Fonte:
ISI
Lingua:
ENG
Soggetto:
POTENTIAL-ENERGY SURFACES; NON-RADIATIVE DECAY; CONICAL INTERSECTION; KOLMOGOROV ENTROPY; QUANTUM-MECHANICS; SMALL CLUSTERS; CHAOS; FLUCTUATIONS; BEHAVIOR; FREEDOM;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Citazioni:
40
Recensione:
Indirizzi per estratti:
Citazione:
D.M. Leitner et al., "STATISTICAL PROPERTIES OF MOLECULAR-SPECTRA AND MOLECULAR-DYNAMICS - ANALYSIS OF THEIR CORRESPONDENCE IN NO2 AND C2H4+", The Journal of chemical physics, 104(2), 1996, pp. 434-443

Abstract

Correspondence between the spectral statistics and classical dynamicsof NO2 and C2H4+ is investigated. Particular focus is given to the role of the lower of the two coupled adiabatic surfaces on the dynamics and level statistics, which is found to yield the main contribution tothe level statistics of NO2 and C2H4+. The specific features of the potential surfaces characterizing each molecule that contribute to their spectral and dynamical properties are identified. Classical dynamicssimulations run on the lower adiabatic surface correspond closely with results of the statistical analysis of the energy levels on this surface: The correspondence sought between the phase space fraction that is chaotic, q(cl), and parameter q determined by the level statistics,is confirmed in our analysis. The classical analysis moreover revealsqualitatively distinct trends in the relation between q,, and the total energy of each molecule, the cause of which is investigated in detail. Classical simulations are also carried out on the coupled-surface potential using the Meyer-Miller analog Hamiltonian, from which comparisons with level statistics of the corresponding Hamiltonian are drawn. The effect of surface coupling is to enhance q by about 10% for NO2 and by about 30% for the less chaotic C2H4+. (C) 1996 American Institute of Physics.

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Documento generato il 28/09/20 alle ore 17:53:42