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Approximate quantum‐mechanical hamiltonians for slow internal rotations of macromolecules
Author(s) -
AlvarezEstrada Ramón F.
Publication year - 1994
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/mats.1994.040030215
Subject(s) - quantum , macromolecule , internal rotation , classical mechanics , quantum mechanics , physics , statistical physics , chemistry , mechanical engineering , biochemistry , engineering
Slow internal rotations of three‐dimensional macromolecules are studied based upon quantum mechanics, the Born‐Oppenheimer approximation and related assumptions, and a variational inequality. Difficulties arising from vibrational and electronic energies are pointed out and bypassed consistently. Approximate quantum hamiltonians for internal rotations, in terms of dynamical variables studied recently, are obtained.