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Title: Nonclassical Phase Space Jumps and Optimal Spawning

Abstract

Significant efforts have been made toward the intuitive understanding of nonclassical Franck–Condon factors that govern many important molecular processes from radiationless transitions to electronic spectroscopy. In the classical picture, i.e., Condon approximation, nuclear motion is assumed frozen throughout the duration of electronic transitions. Yet, as is demonstrated in this chapter, position and momentum jumps can compete in determining the Franck–Condon factor such that the conventional propensity rule can be misleading. We present a new method in this chapter where both position and momenta are simultaneously altered to achieve an improved description of nonadiabatic events. This optimal spawning procedure reduces to simpler approaches such as the strict momentum jump in appropriate limits, but is sufficiently flexible to describe cases where both position and momentum adjustments are important.

Authors:
 [1];  [1]
  1. Stanford Univ., CA (United States); SLAC National Accelerator Lab., Menlo Park, CA (United States)
Publication Date:
Research Org.:
SLAC National Accelerator Lab., Menlo Park, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1443080
Report Number(s):
SLAC-PUB-14176
Grant/Contract Number:  
AC02-76SF00515
Resource Type:
Accepted Manuscript
Country of Publication:
United States
Language:
English
Subject:
Full multiple spawning; Franck-Condon; Optimal spawning; Nonadiabatic coupling

Citation Formats

Yang, Sandy, and Martinez, Todd J. Nonclassical Phase Space Jumps and Optimal Spawning. United States: N. p., 2009. Web. doi:10.1007/978-90-481-2985-0_2.
Yang, Sandy, & Martinez, Todd J. Nonclassical Phase Space Jumps and Optimal Spawning. United States. doi:10.1007/978-90-481-2985-0_2.
Yang, Sandy, and Martinez, Todd J. Thu . "Nonclassical Phase Space Jumps and Optimal Spawning". United States. doi:10.1007/978-90-481-2985-0_2. https://www.osti.gov/servlets/purl/1443080.
@article{osti_1443080,
title = {Nonclassical Phase Space Jumps and Optimal Spawning},
author = {Yang, Sandy and Martinez, Todd J.},
abstractNote = {Significant efforts have been made toward the intuitive understanding of nonclassical Franck–Condon factors that govern many important molecular processes from radiationless transitions to electronic spectroscopy. In the classical picture, i.e., Condon approximation, nuclear motion is assumed frozen throughout the duration of electronic transitions. Yet, as is demonstrated in this chapter, position and momentum jumps can compete in determining the Franck–Condon factor such that the conventional propensity rule can be misleading. We present a new method in this chapter where both position and momenta are simultaneously altered to achieve an improved description of nonadiabatic events. This optimal spawning procedure reduces to simpler approaches such as the strict momentum jump in appropriate limits, but is sufficiently flexible to describe cases where both position and momentum adjustments are important.},
doi = {10.1007/978-90-481-2985-0_2},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2009},
month = {1}
}

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