Classical trajectory models for electronically nonadiabatic collision processes: A classical valence bond model for electronic degrees of freedom
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Univ. of California, Berkeley, CA (United States)
A classical interpretation of the Dirac–Van Vleck spin version of valence bond theory is used in this research to obtain a classical model for electronic degrees of freedom within the valence bond framework. The approach is illustrated by deriving the explicit forms of the classical Hamiltonians, involving electronic and heavy particle degrees of freedom, for the H–H2, F–H2, and O–H2 systems. It is also shown how the initial conditions for both electronic and heavy particle degrees of freedom are chosen to carry out a classical trajectory simulation of collision processes. In addition, the attractive feature of this model is that it is as easily applicable to electronically nonadiabatic processes as it is to adiabatic ones.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)
- DOE Contract Number:
- AC02-05CH11231; W-7405-ENG-48; CHE-79-20181
- OSTI ID:
- 1134578
- Report Number(s):
- LBL-11928; JCPSA6
- Journal Information:
- Journal of Chemical Physics, Vol. 74, Issue 11; ISSN 0021-9606
- Publisher:
- American Institute of Physics (AIP)
- Country of Publication:
- United States
- Language:
- English
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