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Force field calculations in structural chemistry and molecular crystallography of hydrocarbons

 

作者: Massimo Simonetta,  

 

期刊: International Reviews in Physical Chemistry  (Taylor Available online 1985)
卷期: Volume 4, issue 1  

页码: 39-56

 

ISSN:0144-235X

 

年代: 1985

 

DOI:10.1080/01442358509353353

 

出版商: Taylor & Francis Group

 

数据来源: Taylor

 

摘要:

Empirical force field calculations (e.f.f.) provide reliable predictions of the geometrical structure of organic molecules, particularly hydrocarbons. When intermolecular interactions are combined with the intramolecular field, the influence of a condensed phase on molecular conformation can be investigated. The method can be applied rather generally to the solution and/or refinement of crystal structures and, more recently, to defining the most probable arrangements of organic molecules chemisorbed on metal surfaces. Finally, a summary is provided of how the e.f.f. technique can be used, if supplemented by calculations of lattice dynamics, in the study of phase transitions in molecular crystals.

 

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