Normal Coordinates: General Theory, Redundant Coordinates, and General Analysis Using Electronic Computers
- 15 July 1971
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 55 (2) , 477-481
- https://doi.org/10.1063/1.1675776
Abstract
A system of doing normal coordinate analysis is described which is better suited for use with electronic computers than are current methods. Mass‐weighted Cartesian coordinates are used, and rotation and translation are not separated until the matrix diagonalization procedure. The matrix is generated numerically in a simple and accurate manner. Only one transformation is involved. The transformation which diagonalizes is simply the transformation from Cartesian to normal coordinates. The problem of redundant coordinates does not exist in this proposed method, but the advantage of using linear potential constants in strained and constrained systems is retained.
Keywords
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