Mode to mode energy flow amongst the ring modes of benzene

Schranz, Harold W.

doi:10.1016/s0166-1280(96)90547-3

Cited by 13 publications

(4 citation statements)

References 32 publications

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“…Classical Trajectory Calculations . Classical mechanics is the only theory which has so far proven to be generally useful for large molecule energy transfer. ,,− Classical trajectory calculations provide considerable insight, but they must be viewed with caution. , Among other limitations, the total energy in a large molecule is rarely large enough, compared with the zero-point energy, to achieve the classical limit. Recent tests have confirmed the expectation that classical and quantum mechanics give comparable results when the average excitation energy per mode is high, but that condition is rarely met for large molecules.…”

Section: Energy Transfer Modelsmentioning

confidence: 99%

“…Classical mechanics is the only theory which has so far proven to be generally useful for large molecule energy transfer. 12,26,[89][90][91][92] Classical trajectory calculations provide considerable insight, but they must be viewed with caution. 93,94 Among other limitations, the total energy in a large molecule is rarely large enough, compared with the zero-point energy, to achieve the classical limit.…”

Section: Energy Transfer Modelsmentioning

confidence: 99%

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Vibrational Energy Transfer Modeling of Nonequilibrium Polyatomic Reaction Systems

2001

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The use of energy transfer data and models in describing nonequilibrium polyatomic reaction systems is discussed with particular emphasis on the information needed for modeling vibrational energy transfer. In the discussion, it is pointed out that key areas of energy transfer knowledge are still lacking and the available experimental data are limited in scope and are of uneven quality. Despite these limitations, it is still possible to carry out meaningful simulations of chemical systems in which vibrational energy transfer is important. The vibrational energy master equation, which is the basis for modeling, and various experiments and calculations that provide the basis for practical energy transfer models and parametrizations are described. Two examples of gas phase reaction systems are presented in which vibrational energy transfer is important. The decomposition of norbornene shows how energy transfer parameters can be obtained from measurements of shock-induced chemical reactions, but even the best such experiments provide only limited information about energy transfer. Chemically activated 2-methylhexyl radicals illustrate the complex reactions of multiple isomers connected by multiple isomerization pathways and reacting according to multiple decomposition pathways.

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Section: Energy Transfer Modelsmentioning

confidence: 99%

Section: Energy Transfer Modelsmentioning

confidence: 99%

Vibrational Energy Transfer Modeling of Nonequilibrium Polyatomic Reaction Systems

2001

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“…Most previous theoretical investigations of IVR in benzene ͑a more thorough review of these studies than is given here is presented in a previous study by our group 26 ͒ have considered reduced dimensionality models, 14,15,21,32 have not included couplings between in-plane and out-of-plane degrees of freedom, 19,20,23,25 and usually employed the 1982 cubic force field of Pulay, Fogarasi, and Boggs ͑PFB͒. 42 The quartic force field of Maslen, Handy, Amos, and Jayatilaka ͑MHAJ͒ 43 was introduced in 1992 and was first used by Wyatt and Iung 36,37 to investigate the CH(ϭ3) overtone in 21-mode ͑planar͒ benzene; they also performed a local mode analysis of energy flow 38 for an active space of dimension 5000.…”

Section: Introductionmentioning

confidence: 99%

Quantum dynamics of overtone relaxation in 30-mode benzene: A time-dependent local mode analysis for CH(ν=2)

Minehardt

Adcock

Wyatt

1999

The Journal of Chemical Physics

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Articles you may be interested inEffects of reagent vibrational excitation on the dynamics of the H + CHD3 → H2 + CD3 reaction: A sevendimensional time-dependent wave packet study J. Chem. Phys. 135, 024313 (2011); 10.1063/1.3609923Time-dependent photoionization of azulene: Competition between ionization and relaxation in highly excited states Real-time propagation time-dependent density functional theory study on the ring-opening transformation of the photoexcited crystalline benzene Quantum mechanical study of the CH (v=2) overtone in 30-mode benzene

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“…[29][30][31][32][33][34][35][36][37][38][39][40][41] Classical trajectory studies of energy transfer from the benzene CH overtones have used several force fields with various numbers of interacting modes. [12][13][14][15][16][17][18][19][20][21][22][23][24][25] Almost all previous classical investigations of 30-mode benzene have included quadratic and, to a varying degree, higher-order couplings among the planar modes and quadratic coupling between the out-of-plane CH bends and CCCC torsional motions, but all coupling between the planar modes and the out-of-plane modes was neglected. The only exception is the recent investigation by Minehardt and Wyatt 25 using the same force field that was used in the quantum studies reported here.…”

Section: Introductionmentioning

confidence: 99%