NDLI: Femtosecond spectroscopy of ultrafast nonadiabatic excited-state dynamics on the basis of ab initio potential-energy surfaces : the S2 state of pyrazine

Content Provider	Semantic Scholar
Author	Stock, Gerhard Domcke, Wolfgang
Copyright Year	1993
Abstract	A theoretical description of femtosecond time-resolved optical spectroscopy of isolated polyatomic molecules is outlined. Our ultimate goal is the characterization of the system response on a microscopic level, that is, time-dependent quantum dynamics. Employing a simplified model Hamiltonian which includes the most relevant electronic states and vibrational modes, the intramolecular quantum dynamics is treated numerically exactly. The model Hamiltonian is constructed, via a Taylor expansion in terms of ground-state normal coordinates, from ab initio potential-energy surfaces. Additional phase relaxation effects (optical pure dephasing) due to weakly coupled modes have been included in a phenomenological manner using the density-matrix formalism
Starting Page	12466
Ending Page	12472
Page Count	7
File Format	PDF HTM / HTML
DOI	10.1021/j100150a004
Volume Number	97
Alternate Webpage(s)	http://www.moldyn.uni-freiburg.de/publications/papers/10-WA.pdf
Alternate Webpage(s)	https://doi.org/10.1021/j100150a004
Language	English
Access Restriction	Open
Content Type	Text
Resource Type	Article

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