NDLI: Electronegativity equalization in molecular mechanics

Content Provider	Semantic Scholar
Author	Ringholm, Magnus
Copyright Year	2009
Abstract	The obtainment of atom-type parameters for a new molecular mechanics model for the calculation of the molecular dipole moment and molecular polarizability has been carried out using a genetic algorithm followed by local minimization. For the calculation of the molecular polarizability, parameters have been obtained for the elements hydrogen, carbon, oxygen, uorine and chlorine. For the calculation of the molecular dipole moment, parameters have been obtained for hydrogen, carbon, uorine and chlorine. The genetic algorithm is a suitable choice for this purpose. The model is able to reproduce molecular polarizabilities in good agreement with reference values for systems containing all elements for which parameters have been found. It also shows good agreement with reference values for the molecular dipole moment for halogenated alkane systems and some aromatic systems, but does not provide satisfactory agreement for other aromatic systems and alkene chains with alternating double bonds.
File Format	PDF HTM / HTML
Alternate Webpage(s)	https://brage.bibsys.no/xmlui/bitstream/handle/11250/247545/293012_FULLTEXT01.pdf?isAllowed=y&sequence=1
Language	English
Access Restriction	Open
Content Type	Text
Resource Type	Article

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