Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
105 (1996), S. 1131-1141
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
We develop a Hamiltonian formalism for an ensemble of rigid molecules in the quaternionic representation. In the quaternionic language different symmetries of the rigid top dynamics acquire a simple and natural expression. Subsequently we describe the coupling of the ensemble of rigid molecules to a thermostat. The isothermal molecular dynamics is defined by introducing additional pseudofriction coefficients, according to a generalized Nosé–Hoover prescription. © 1996 American Institute of Physics.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.472990
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