The Consistent Force Field. A Documentation. (= Lecture Notes in Chemistry - Volume 34).

Niketic, Svetozar R. and Kjeld Rasmussen:

ISBN 10: 3540083448 / ISBN 13: 9783540083443

Published by Springer, Berlin, 1977

About this Item

212 S. mit Abbildungen, 3540083448 Sprache: Englisch Gewicht in Gramm: 380 Groß 8°, (large 8vo), Original-Karton (Softcover), Bibliotheks-Exemplar mit Rückenschild, Stempel auf Vorsatz, Titel, Schnitt und Innendeckel, insgesamt gutes und innen sauberes Exemplar, (library copy in good condition),

Seller Inventory # 57827

Bibliographic Details

• Title: The Consistent Force Field. A Documentation. (= Lecture Notes in Chemistry - Volume 34).
• Publisher: Springer, Berlin
• Publication Date: 1977
• Language: English
• ISBN 10: 3540083448
• ISBN 13: 9783540083443
• Binding: Soft cover
• Weight: 380 grams
• Seller catalogs:
  • Chemie

About this title

Synopsis

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.