The Consistent Force Field: A Documentation

In this chapter ve shall discuss the calculation of potential energy associated vith molecular conforaations. Raving obtained cartesian atoaic coordinates defining conforaations. and lists of intraao- cular interactions, as described in Chapter 3, ve are ready to calculate a quantity which in the chemical literature is known as the total aolecular potential energy or the conforaational, steric, strain or intraaolecular energy. he conformational energy of a aolecule can be expressed as a function, of all internal coordinates and interatoaic distances, or as a function of atoaic positions specified by soae general coordi- Dates. he function, is supposed to haye local ainiaa corresponding to the stable equilibrium conforaations of a aolecule in vacuo, Deglecting interaolecular interactions. he exact fora of Y is. of course, unknown. We assume that it can be suitably approximated by a sua of different types of energy contri- hutions:, = Y ., +, +, ., be. nb e he teras represent cODtributions to the total aolecular potential energy, due to bond stretching and coapression teras Vb' valence aDgle bending teras 'e' iDterDal rotational or torsional teras V, . DOD-bonded interactions 'nb and electrostatic or Couloab iDter- actions 'e. If there are other intraaolecular aechanisas affecting 79 V, sucD as hydrogen bonding, corresponding terms say be added.

Author: S. R. Niketic

Publisher: Springer

Publication Date: Jul 01, 1977

Number of Pages: 212 pages

Binding: Paperback or Softback

ISBN-10: 3540083448

ISBN-13: 9783540083443