Nonstationary time series analysis of intramolecular energy transfer

✍ Scribed by Lisa M. Finney; Angela Borrmann; Craig C. Martens

• Publisher: Elsevier Science
• Year: 1993
• Tongue: English
• Weight: 589 KB
• Volume: 214
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(93)90075-c

✦ Synopsis

The dynamics of intramolecular energy transfer are investigated using an application of nonstationary time series methodology to the analysis of classical trajectory simulations. The approach is based on calculation of a joint time-frequency Wiper-Ville distribution from the evolving particle velocities. The resulting quantity has the interpretation of a time-and frequency-dependent effective temperature; the evolution of the distribution provides a concise view of energy flow between vibrational modes and highlights the importance of nonlinear frequency resonances. The approach is applied to overtone relaxation in a model fouratom chain and the unimolecular decomposition of hydrogen peroxide solvated in an Ar cluster.