A simple matrix model of intramolecular vibrational redistribution and its implications

Robert Bigwood; Martin Gruebele

doi:10.1016/0009-2614(95)00170-9

A simple matrix model of intramolecular vibrational redistribution and its implications

Research output: Contribution to journal › Article › peer-review

Abstract

A multiple-range local matrix model for IVR is applied to systems with up to 100000 active states. Applications include calculation of IVR transients and high-resolution spectra of molecular models for vibrationally excited 1-propyne and trihalomethanes. The model bridges recent statistical theories and detailed quantum simulations on specific systems, and several different IVR regimes can be qualitatively distinguished. In many cases, characteristic deviations from exponential decay behaviour and/or the Golden Rule are observed.

Original language	English (US)
Pages (from-to)	604-613
Number of pages	10
Journal	Chemical Physics Letters
Volume	235
Issue number	5-6
DOIs	https://doi.org/10.1016/0009-2614(95)00170-9
State	Published - Mar 31 1995

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/0009-2614(95)00170-9

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title = "A simple matrix model of intramolecular vibrational redistribution and its implications",

abstract = "A multiple-range local matrix model for IVR is applied to systems with up to 100000 active states. Applications include calculation of IVR transients and high-resolution spectra of molecular models for vibrationally excited 1-propyne and trihalomethanes. The model bridges recent statistical theories and detailed quantum simulations on specific systems, and several different IVR regimes can be qualitatively distinguished. In many cases, characteristic deviations from exponential decay behaviour and/or the Golden Rule are observed.",

author = "Robert Bigwood and Martin Gruebele",

note = "Funding Information: We would like to acknowledge fruitful discussions with Professor Peter Wolynes, and helpful comments on the manuscript by Professor Kevin Lehmann. This work was funded by a Dreyfus New Faculty Award, an A.O. Beckman Award from the UIUC Research Board, and an equipment grant from IBM Corporation.",

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doi = "10.1016/0009-2614(95)00170-9",

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AU - Gruebele, Martin

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N2 - A multiple-range local matrix model for IVR is applied to systems with up to 100000 active states. Applications include calculation of IVR transients and high-resolution spectra of molecular models for vibrationally excited 1-propyne and trihalomethanes. The model bridges recent statistical theories and detailed quantum simulations on specific systems, and several different IVR regimes can be qualitatively distinguished. In many cases, characteristic deviations from exponential decay behaviour and/or the Golden Rule are observed.

AB - A multiple-range local matrix model for IVR is applied to systems with up to 100000 active states. Applications include calculation of IVR transients and high-resolution spectra of molecular models for vibrationally excited 1-propyne and trihalomethanes. The model bridges recent statistical theories and detailed quantum simulations on specific systems, and several different IVR regimes can be qualitatively distinguished. In many cases, characteristic deviations from exponential decay behaviour and/or the Golden Rule are observed.

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A simple matrix model of intramolecular vibrational redistribution and its implications

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