ISSN:
0192-8651
Keywords:
Computational Chemistry and Molecular Modeling
;
Biochemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Computer Science
Notes:
Within the model of anisotropic rotational diffusion, the quantitative treatment of dipolar and quadrupolar spin-lattice relaxation provides valuable information about molecular structures and molecular associations. When quadrupolar relaxation is involved, the title program calculates: (1) the electric field gradient tensor (EFGT) which is diagonalized; (2) the assymetry parameter, the components of the principal axes of the EFGT in the molecular frame of reference and the quadrupole coupling constant; and (3) the rotational diffusion constants which are iteratively determined from the experimental quadrupolar relaxation times. Analogously, for dipolar relaxation ISHTAR calculates the tensor of inertia, the diagonalization of which leads to diffusion constants and free rotor correlation times and the rotational diffusion constants from the experimental spectral densities.
Additional Material:
3 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/jcc.540060614
