The influence of symmetry on the conformational dependences of various molecular parameters
Abstract
It is shown how the symmetry properties of the linked groups in a molecule help to reduce the number of harmonics in the Fourier series expansions of aggregate, mononuclear, and binuclear parameters as a function of the dihedral angles. This provides a rationalization for some well-known conformational dependences of the torsional potentials, hyperfine couplings, and internuclear interactions and helps to predict how these simple formulas break down when the conformations become more complex.
- Publication:
-
Journal of Chemical Physics
- Pub Date:
- November 1975
- DOI:
- 10.1063/1.431131
- Bibcode:
- 1975JChPh..63.4515M
- Keywords:
-
- Hyperfine Structure;
- Internuclear Properties;
- Molecular Structure;
- Symmetry;
- Torsional Vibration;
- Chemical Equilibrium;
- Degrees Of Freedom;
- Dihedral Angle;
- Fourier Analysis;
- Harmonic Analysis;
- Raman Spectra;
- Zeeman Effect;
- Atomic and Molecular Physics;
- 02.20.Nq;
- 31.10.Cc