{"product_id":"the-consistent-force-field-a-documentation-von-s-r-niketic-k-rasmussen","title":"The Consistent Force Field","description":"\u003cp\u003eIn 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.\u003c\/p\u003e\u003cdiv class=\"aw-variant-hidden-subtitle-div\" id=\"aw-variant-subtitle-9783540083443\"\u003e\u003ch3\u003eA Documentation\u003c\/h3\u003e\u003c\/div\u003e","brand":"Libri","offers":[{"title":"Softcover - 9783540083443","offer_id":39424849248349,"sku":"9783540083443","price":53.49,"currency_code":"EUR","in_stock":true}],"thumbnail_url":"\/\/cdn.shopify.com\/s\/files\/1\/0940\/0622\/files\/2f33baa5-276c-4816-9b25-e2e19f6e8074.jpg?v=1775800747","url":"https:\/\/shop.autorenwelt.de\/en\/products\/the-consistent-force-field-a-documentation-von-s-r-niketic-k-rasmussen","provider":"Autorenwelt Shop","version":"1.0","type":"link"}