2008
DOI: 10.1002/qua.21766
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Abstract: Atomic multipoles from the Quantum Theory of Atoms in Molecules(QTAIM), up to quadrupoles, and CHELPG charges are employed in the description of electrostatic properties of some small linear molecules: H 2 , HF, HCl, HBr, HCN, HNC, and CO. A proton is placed on the molecular axis in distances within the range 3-8 Å from the terminal atoms. The polarization of molecular electronic densities induced by the proton is readily included by the calculation of atomic multipoles in each proton-molecule arrangement. Ele… Show more

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Cited by 14 publications
(23 citation statements)
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“…Hence, the atomic dipoles for these Group 13 elements are larger than 1.60 a.u. Atomic dipole moments with similar magnitudes are also observed for carbon in CO and HNC [10], molecules in which the carbon atom possess a pronounced lone electron pair. Moreover, these atomic dipoles for Group 13 elements are positive, in agreement with a lone electron pair located away from the fluorine atom (see also that the most external contour FIGURE 1.…”
Section: Qcisd/6-311g(2df)supporting
confidence: 71%
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“…Hence, the atomic dipoles for these Group 13 elements are larger than 1.60 a.u. Atomic dipole moments with similar magnitudes are also observed for carbon in CO and HNC [10], molecules in which the carbon atom possess a pronounced lone electron pair. Moreover, these atomic dipoles for Group 13 elements are positive, in agreement with a lone electron pair located away from the fluorine atom (see also that the most external contour FIGURE 1.…”
Section: Qcisd/6-311g(2df)supporting
confidence: 71%
“…Experimental [17] Molecule r e (Å) [10,18]. Hence, the only charges in accordance with the characteristics of all these highly ionic systems appear to be those from the QTAIM formalism.…”
Section: Qcisd/6-311g(2df)mentioning
confidence: 97%
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“…All of these atomic multipoles are available within the QTAIM formalism. Rodrigues et al 24. showed that employing QTAIM‐derived atomic multipoles in the Equation (2) produces electrostatic potentials that are in good agreement with the directly calculated ones.…”
Section: Resultsmentioning
confidence: 85%