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On the general transformation from molecular geometric parameters to cartesian coordinates (1983)

Essén, Hanno

New York, NY [u.a.] : Wiley-Blackwell

Journal of Computational Chemistry 4 (1983), S. 136-141

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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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