On the general transformation from molecular geometric parameters to cartesian coordinates

✍ Scribed by Hanno Essén

• Publisher: John Wiley and Sons
• Year: 1983
• Tongue: English
• Weight: 356 KB
• Volume: 4
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.540040203

✦ Synopsis

This article presents a general method and accurate algorithm for calculating the Cartesian coordi- nates (x,,y,,z,) from an arbitrary triple of distances r(u,i), angles, O(u,j,k), or dihedral angles $(u,Z,m,n), specifying the position of the nucleus u 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.