期刊
JOURNAL OF CHEMICAL PHYSICS
卷 137, 期 8, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4747336
关键词
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资金
- National Science Foundation (NSF) [CHE-0955419]
- Purdue Research Foundation
- Andrews Graduate Fellowship
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [0955419] Funding Source: National Science Foundation
The theory for modeling vibronic interactions in bichromophores was introduced in sixties by Witkowski and Moffitt [J. Chem. Phys. 33, 872 (1960)] and extended by Fulton and Gouterman [J. Chem. Phys. 35, 1059 (1961)]. The present work describes extension of this vibronic model to describe bichromophores with broken vibrational symmetry such as partly deuterated molecules. Additionally, the model is extended to include inter-chromophore vibrational modes. The model can treat multiple vibrational modes by employing Lanczos diagonalization procedure of sparse matrices. The developed vibronic model is applied to simulation of vibronic spectra of flexible bichromophore diphenylmethane and compared to high-resolution experimental spectra [J. A. Stearns, N. R. Pillsbury, K. O. Douglass, C. W. Muller, T. S. Zwier, and D. F. Plusquellic, J. Chem. Phys. 129, 224305 (2008)]. (C) 2012 American Institute of Physics.[http://dx.doi.org/10.1063/1.4747336]
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