On the general transformation from molecular geometric parameters to cartesian coordinates
Hanno Essén · Journal of Computational Chemistry · 1983
Abstract 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.