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An interacting segment model of molecular electric tensor properties: Application to dipole moments, polarizabilities, and hyperpolarizabilities for the halogenated methanes
dc.contributor.authorMiller, C. K.en_US
dc.contributor.authorOrr, B. J.en_US
dc.contributor.authorWard, J. F.en_US
dc.date.accessioned2010-05-06T22:33:11Z
dc.date.available2010-05-06T22:33:11Z
dc.date.issued1981-05-01en_US
dc.identifier.citationMiller, C. K.; Orr, B. J.; Ward, J. F. (1981). "An interacting segment model of molecular electric tensor properties: Application to dipole moments, polarizabilities, and hyperpolarizabilities for the halogenated methanes." The Journal of Chemical Physics 74(9): 4858-4871. <http://hdl.handle.net/2027.42/70686>en_US
dc.identifier.urihttps://hdl.handle.net/2027.42/70686
dc.description.abstractA previously developed interacting segment model [ISM—see J. Chem. Phys. 67, 2109 (1977)] is applied to a full‐scale treatment of the electric dipole moments, isotropic and anisotropic polarizabilities, and hyperpolarizabilities of a series of 12 halogenated methane molecules CXnY4−n(X,Y = H,F,Cl; n = 0–4). The ISM scheme enables the molecular properties considered to be fitted in terms of a set of ’’bare’’ electric tensor parameters for each bond, which are modified (’’dressed’’) by intramolecular electrostatic interactions. The computed results of the ISM scheme, and of a corresponding interaction‐free bond additivity model, are discussed in relation to the following: choice of geometric and bond parameters, quality of fit to experimentally determined molecular and bond properties, and predictive potential and general physical validity of the model. It is concluded that the ISM approach represents a substantial improvement over simple bond additivity as a basis for understanding molecular electric tensor properties.en_US
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dc.format.extent1051169 bytes
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dc.publisherThe American Institute of Physicsen_US
dc.rights© The American Institute of Physicsen_US
dc.titleAn interacting segment model of molecular electric tensor properties: Application to dipole moments, polarizabilities, and hyperpolarizabilities for the halogenated methanesen_US
dc.typeArticleen_US
dc.subject.hlbsecondlevelPhysicsen_US
dc.subject.hlbtoplevelScienceen_US
dc.description.peerreviewedPeer Revieweden_US
dc.contributor.affiliationumRandall Laboratory of Physics, The University of Michigan, Ann Arbor, Michigan 48109en_US
dc.contributor.affiliationotherSandia National Laboratories, Division 4214, Albuquerque, New Mexico 87185en_US
dc.description.bitstreamurlhttp://deepblue.lib.umich.edu/bitstream/2027.42/70686/2/JCPSA6-74-9-4858-1.pdf
dc.identifier.doi10.1063/1.441738en_US
dc.identifier.sourceThe Journal of Chemical Physicsen_US
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dc.identifier.citedreferenceThe formula for K2K2 which appears in the “Comments” column of Table VI of Ref. 1 should contain the numerical factor 18 in the denominator, in place of the factor 9 which erroneously appears.en_US
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dc.identifier.citedreferenceWe use the shorthand notation ⟨T⋅χ⟩i⟨T⋅χ⟩i to represent summations of the form ΣiTijχj,ΣiTijχj, where j is a dummy suffix. The notation ⟨T⋅χ⟩is⟨T⋅χ⟩is denotes a product of s such terms, each involving summation over a distinct dummy suffix. See I for further details.en_US
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dc.identifier.citedreferenceIt is not unusual that the χ2χ2 parameter in this context can be much larger than 1, since the discrepancies between observed and fitted values are dominated by shortcomings of the model rather than by experimental uncertainties.en_US
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dc.identifier.citedreferenceJ. Applequist, Acc. Chem. Res. 10, 79 (1977).en_US
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dc.owningcollnamePhysics, Department of


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