The Consistent Force Field: A Documentation

di S.R. Niketic (Autore)

K. Rasmussen (Autore)

Springer-Verlag Berlin and Heidelberg GmbH & Co. KG, 1977

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.

• Autore: S.R. Niketic, K. Rasmussen
• Editore: Springer-Verlag Berlin and Heidelberg GmbH & Co. KG
• Collana: Lecture Notes in Chemistry
• Anno: 1977
• Rilegatura: Paperback / softback
• Pagine: 212 p.
• Dimensioni: 244 x 170 mm
• EAN: 9783540083443

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