Energy controlled insertion of polar molecules in dense fluids
نویسندگان
چکیده
منابع مشابه
Energy controlled insertion of polar molecules in dense fluids.
We present a method to search low energy configurations of polar molecules in the complex potential energy surfaces associated with dense fluids. The search is done in the configurational space of the translational and rotational degrees of freedom of the molecule, combining steepest-descent and Newton-Raphson steps which embed information on the average sizes of the potential energy wells obta...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2004
ISSN: 0021-9606
DOI: 10.1063/1.1835957