Cartesian Coordinates of Molecular Models
- 15 August 1969
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 51 (4), 1654-1659
- https://doi.org/10.1063/1.1672229
Abstract
A procedure has been developed for calculating the Cartesian coordinates of atoms in a molecule in terms of a minimal set of geometric parameters. The superiority of this method arises from the use of symmetry operations to simplify the calculation. An additional advantage occurs through the definition of several types of standard connections which facilitate locating the atoms in the coordinate framework. Three illustrative examples are included. A listing of the program is available from the author upon request.Keywords
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