An intramolecular induction correction model of the molecular dipole moment.

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Fältnamn	Indikatorer	Metadata
000		03227naa a2200313 4500
001		oai:lup.lub.lu.se:4822c136-5eeb-449e-bb2f-b15639ce2b91
003		SwePub
008		160401s2008 \| \|\|\|\|\|\|\|\|\|\|\|000 \|\|eng\|
024	7	a https://lup.lub.lu.se/record/10354132 URI
024	7	a https://doi.org/10.1002/jcc.208672 DOI
040		a (SwePub)lu
041		a engb eng
042		9 SwePub
072	7	a art2 swepub-publicationtype
072	7	a ref2 swepub-contenttype
100	1	a Holt, Asbjörnu Lund University,Lunds universitet,Beräkningskemi,Enheten för fysikalisk och teoretisk kemi,Kemiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Computational Chemistry,Physical and theoretical chemistry,Department of Chemistry,Departments at LTH,Faculty of Engineering, LTH4 aut0 (Swepub:lu)teok-ajh
245	1 0	a An intramolecular induction correction model of the molecular dipole moment.
264		c 2008
264	1	b Wiley,c 2008
520		a A model for intramolecular polarization is presented. It is used to describe the changes in the molecular charge distribution occurring as a response to changes of dihedral angles in the molecule. The model is based on a multicenter multipole distribution of the molecular charge distribution. The electric field from this charge distribution induce dipole moments in the same molecule. The model contains atom type parameters to describe the damping of the electric field. A total of four atom types are used. The parameters are fitted to a calibration set with various functional groups, and tested against a validation set. The error obtained for the calibration set is reduced by 92% and by 88% for the validation set, if compared to an accurate state-of-the-art force field. It is shown that rotating the non-polarizable multicenter multipole distribution for the equilibrium geometry gives too large dipole moments for dihedral angles deviating from the equilibrium geometry. This will lead to too large long-range attractions in simulations. This problem is overcome by using the dipole polarizability correction suggested here, which gives dipole moments very close to the Hartree-Fock dipole moments obtained from reference calculations. (c) 2007 Wiley Periodicals, Inc. J Comput Chem 2007.
650	7	a NATURVETENSKAPx Kemix Teoretisk kemi0 (SwePub)104072 hsv//swe
650	7	a NATURAL SCIENCESx Chemical Sciencesx Theoretical Chemistry0 (SwePub)104072 hsv//eng
700	1	a Karlström, Gunnaru Lund University,Lunds universitet,Beräkningskemi,Enheten för fysikalisk och teoretisk kemi,Kemiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Computational Chemistry,Physical and theoretical chemistry,Department of Chemistry,Departments at LTH,Faculty of Engineering, LTH4 aut0 (Swepub:lu)teok-gka
710	2	a Beräkningskemib Enheten för fysikalisk och teoretisk kemi4 org
773	0	t Journal of Computational Chemistryd : Wileyg 29:7, s. 1084-1091q 29:7<1084-1091x 1096-987Xx 0192-8651
856	4	u http://www.ncbi.nlm.nih.gov/pubmed/18069665?dopt=Abstracty FULLTEXT
856	4	u http://dx.doi.org/10.1002/jcc.20867y FULLTEXT
856	4 8	u https://lup.lub.lu.se/record/1035413
856	4 8	u https://doi.org/10.1002/jcc.20867

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