Abstract

Formulas for the first through third derivatives of torsional coordinates with respect to difference Cartesian coordinates are given. These formulas may also be used for out-of-plane bending coordinates. A sample calculation of an anharmonic potential function involving these coordinates has been made for ethylene and ethylene-d4. The procedure of anharmonicity calculation for polyatomic molecules is formulated by the use of matrix direct product notation and is discussed.

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