Preferred Label : general force field;
IUPAC definition : A force field expressed in terms of 3N - 6 basis coordinates: \[V \frac{1}{2}\, \sum
f_{ij}\ S_{i}\ S_{j}\] \[V \frac{1}{2}\, \sum F_{ij}\ S_{i}\ S_{j}\] where fij (or
Fij) are force constants and the basis coordinates S (or sometimes s) may be internal
symmetry coordinates, local symmetry coordinates or any others suitable to the problem,
but the number of the coordinates has to be reduced to 3N - 6 (3N - 5 for linear molecules),
N being the number of atoms in the molecule.;
Origin ID : G02611;
Automatic exact mappings (from CISMeF team)
- See also
A force field expressed in terms of 3N - 6 basis coordinates: \[V \frac{1}{2}\, \sum
f_{ij}\ S_{i}\ S_{j}\] \[V \frac{1}{2}\, \sum F_{ij}\ S_{i}\ S_{j}\] where fij (or
Fij) are force constants and the basis coordinates S (or sometimes s) may be internal
symmetry coordinates, local symmetry coordinates or any others suitable to the problem,
but the number of the coordinates has to be reduced to 3N - 6 (3N - 5 for linear molecules),
N being the number of atoms in the molecule.
