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- W2146923411 abstract "In this work, geometric algebra has been applied to construct a general yet practical way to obtain molecular vibration-rotation kinetic energy operators, and related quantities, such as Jacobians. The contravariant metric tensor appearing in the kinetic energy operator is written as the mass-weighted sum of the inner products of measuring vectors associated to the nuclei of the molecule. By the methods of geometric algebra, both the vibrational and rotational measuring vectors are easily calculated for any geometrically defined shape coordinates and body-frames, without any restrictions to the number of nuclei in the molecule. The kinetic energy operators produced by the present approach are in perfect agreement with the previously published results. The volume-element of integration is derived as a product of N volumeelements, each associated to a set of three coordinates. The method presented has several advantages. For example, one does not need to expand any determinants, and all calculations are performed in the 3-dimensional physical space (not in some 3N -dimensional abstract configuration space). The methods of geometric algebra are applied with good success to the description of the large amplitude inversion vibration of ammonia." @default.
- W2146923411 created "2016-06-24" @default.
- W2146923411 creator A5058165123 @default.
- W2146923411 date "2001-12-01" @default.
- W2146923411 modified "2023-09-26" @default.
- W2146923411 title "Application of geometric algebra to theoretical molecular spectroscopy" @default.
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