Abstract
A widespread notion in the computational chemistry literature about the Hessian matrix has been revisited, namely, that the Hessian matrix over Cartesian space is sixfold degenerate due to the three translational and three rotational degrees of freedom. It has been shown that this is true only at critical points on the potential energy hypersurface, otherwise the Hessian matrix is only threefold degenerate. The rotational degrees of freedom generally do not cause degeneracy in the Hessian matrix away from critical points.
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On leave until January 1993 from the Department of General and Analytical Chemistry, Technical University Budapest, Szt. Gellért 4, H-1111 Budapest, Hungary.
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Kolossváry, I., McMartin, C. On the degeneracy of the Hessian matrix. J Math Chem 9, 359–367 (1992). https://doi.org/10.1007/BF01166099
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DOI: https://doi.org/10.1007/BF01166099