The Consistent Force Field : A Documentation Paperback / softback

by S.R. Niketic, K. Rasmussen

Part of the Lecture Notes in Chemistry series

Paperback / softback

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Description

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.