First and second derivative matrix elements for the stretching, bending, and torsional energy
Matrix elements for the first and second derivatives of the internal coordinates with respect to Cartesian coordinates are reported for stretching, linear, nonlinear, and out‐of‐plane bending and torsional motion. Derivatives of the energy with respect to the Cartesian coordinates are calculated wit...
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| Veröffentlicht in: | Journal of computational chemistry 1989-01, Vol.10 (1), p.63-76 |
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| Hauptverfasser: | , , |
| Format: | Artikel |
| Sprache: | eng |
| Online-Zugang: | Volltext |
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