Reply to comment on "Direct deconvolution of extensively perturbed spectra: the singlet-triplet molecular eigenstate spectrum of pyrazine"

Lawrence, Warren D.; Knight, Alan

doi:10.1021/j100172a080

Cited by 11 publications

(3 citation statements)

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“…The remainder of this section is organized as a sequential discussion of a number of different quantities related to IVR. They include spectral statistics, behavior of “bright-to-dark” matrix elements obtained by LKL inversion, , dependence of the rate on molecular coupling strength and density of states, spectral sensitivity, the use of selection algorithms to reject levels “unimportant” for IVR, and trends in quantities such as the occupied phase space fraction F 26 and dilution factor σ . The simulations reproduce the entire range of energy flow behavior from isolated resonances to quantum ergodic systems.…”

Section: Computational Resultsmentioning

confidence: 99%

“…This indeterminacy in the GR is reflected in the LKL inversion. For the latter, it was pointed out by Lawrance and Knight that it is difficult to attribute dynamical properties to the deduced dark-manifold matrix elements because they correspond to an unknown basis . While the LKL inversion and the conservation of k GR provide important deconvolution and consistency checks, on their own they carry little dynamical information.…”

Section: Computational Resultsmentioning

confidence: 99%

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Bose Statistics Triangle Rule Model for Intramolecular Vibrational Energy Redistribution

Gruebele

1996

J. Phys. Chem.

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By treating the harmonic basis quanta of a vibrationally excited molecule as a Bose gas, we derive a statistical vibrational triangle rule local random matrix model (BSTR) for the molecular Hamiltonian, which includes the minimal features required for a description of intramolecular vibrational energy redistribution (IVR). This model incorporates spectroscopic parameters such as vibrational frequencies, as well as low and high order anharmonic couplings. It is detailed enough to roughly represent specific molecules, and sufficiently general to yield generic IVR behavior on the energy shell. The matrix fluctuation−dissipation theorem is used as a computational tool to study the IVR spectra of large molecular systems represented by the BSTR. All classes of behavior from isolated resonances to quantum ergodicity are observed. The dependence of various molecular properties (IVR rate, dilution factor σ, fraction of occupied phase space F, line spacings, and other statistics) on the available energy, anharmonic coupling strength and state density is studied and compared to experimental results.

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Section: Computational Resultsmentioning

confidence: 99%

Section: Computational Resultsmentioning

confidence: 99%

Bose Statistics Triangle Rule Model for Intramolecular Vibrational Energy Redistribution

Gruebele

1996

J. Phys. Chem.

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“…В работах [23][24][25][26][27][28] для этих целей использовался метод функции Грина, в том числе для случая дискретных " темных" состояний [27,28]. Предварительная диагонализация матрицы " темных" состояний ведет к каноническому виду (3) матрицы H, при этом однако возникает вопрос о интерпретации A m и B m [21,27,29,30]. В рамках используемого линейного вариационного метода (1) величины A m -это энергии уровней "…”

Section: постановка задачиunclassified

Решение Обратной Задачи Для Сложного Вибронного Аналога Резонанса Ферми На Основе Плоских Вращений Якоби

Кузьмицкий¹

2020

Журнал Технической Физики

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Based on algebraic methods, we have found an accurate solution for the inverse task for the vibronic analogue of the complex Fermi resonance, i.e. the determination from the spectral data (energies Ek and transition intensities Ik of the observed conglomerate of lines, k = 1, 2, ..., n; n > 2) energies of the «dark» states Am and the matrix elements of their coupling Bm with the «bright» state. The algorithm consists of two stages. At the first stage, the Jacobi plane rotations are used to construct an orthogonal similarity transformation matrix X, for which the elements of the first row obey the requirement (X1k)^2 = Ik, which corresponds to that fact that there is only one non-perturbed «bright» state. At the second stage, the quantities Am and Bm are obtained after solving the eigenvalue problem for block of «dark» states of the matrix Xdiag({Ek})X-1.

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A free-jet infrared double resonance study of the threshold region of IVR. The ν6, ν1 + ν6, and 2ν1 bands of propyne

Cronin

Perry

1993

Chemical Physics

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Reply to comment on "Direct deconvolution of extensively perturbed spectra: the singlet-triplet molecular eigenstate spectrum of pyrazine"

Cited by 11 publications

References 0 publications

Bose Statistics Triangle Rule Model for Intramolecular Vibrational Energy Redistribution

Bose Statistics Triangle Rule Model for Intramolecular Vibrational Energy Redistribution

Решение Обратной Задачи Для Сложного Вибронного Аналога Резонанса Ферми На Основе Плоских Вращений Якоби

A free-jet infrared double resonance study of the threshold region of IVR. The ν6, ν1 + ν6, and 2ν1 bands of propyne

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