ISSN:
0192-8651
Keywords:
Computational Chemistry and Molecular Modeling
;
Biochemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Computer Science
Notes:
This article presents a general method and accurate algorithm for calculating the Cartesian coordinates (xa, ya, za) from an arbitrary triple of distances r(a,i), angles, θ(a,j,k), or dihedral angles φ(a,l,m,n), specifying the position of the nucleus a relative to nuclei i,⃜, n with known Cartesian coordinates. There is a brief discussion of the requirements on the 3N-6 geometric parameters in order for them to determine the shape of an N-atomic molecule.
Additional Material:
1 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/jcc.540040203
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