Matches in SemOpenAlex for { <https://semopenalex.org/work/W2034896229> ?p ?o ?g. }
- W2034896229 endingPage "164" @default.
- W2034896229 startingPage "158" @default.
- W2034896229 abstract "Different definitions of atomic charge obtained by DFT computed atomic polar tensors are compared in the case of fluorine and chlorine substituted ethylenes. Based on the analytic expressions of atomic polar tensors (APTs) in terms of infrared equilibrium charges and charge fluxes (ECCF) it is shown that the GAPT charges, routinely provided with quantum chemical predictions of vibrational spectra, include a large contribution of charge fluxes that could make them unreliable for a quantitative investigation of molecular charge distribution at equilibrium and poorly transferable from one molecule to molecules sharing the same chemical groups. On the other hand, within the ECCF model, IR equilibrium charges are free from spurious contributions due to dynamical charge rearrangement and they give a description in very good agreement with other popular population schemes based on the fitting of the molecular electrostatic potentials. Furthermore, IR charges obtained from calculated APTs by DFT method give a good quantitative description of the intramolecular chemical/physical effects which take place in molecules, in agreement with the picture provided by ECCF parametrization of experimental IR intensities." @default.
- W2034896229 created "2016-06-24" @default.
- W2034896229 creator A5075093713 @default.
- W2034896229 creator A5089813614 @default.
- W2034896229 date "2010-09-01" @default.
- W2034896229 modified "2023-09-27" @default.
- W2034896229 title "Atomic charges from atomic polar tensors: A comparison of methods" @default.
- W2034896229 cites W1513923893 @default.
- W2034896229 cites W1650728208 @default.
- W2034896229 cites W1965232561 @default.
- W2034896229 cites W1970768474 @default.
- W2034896229 cites W1976641127 @default.
- W2034896229 cites W1980223608 @default.
- W2034896229 cites W1980617928 @default.
- W2034896229 cites W1981368803 @default.
- W2034896229 cites W1985107708 @default.
- W2034896229 cites W1985512037 @default.
- W2034896229 cites W1986059226 @default.
- W2034896229 cites W1988576446 @default.
- W2034896229 cites W1990174092 @default.
- W2034896229 cites W1992070841 @default.
- W2034896229 cites W1993383767 @default.
- W2034896229 cites W2001299496 @default.
- W2034896229 cites W2008007660 @default.
- W2034896229 cites W2020512449 @default.
- W2034896229 cites W2028137287 @default.
- W2034896229 cites W2031134269 @default.
- W2034896229 cites W2038767330 @default.
- W2034896229 cites W2039187238 @default.
- W2034896229 cites W2040375316 @default.
- W2034896229 cites W2050720169 @default.
- W2034896229 cites W2051469879 @default.
- W2034896229 cites W2054054916 @default.
- W2034896229 cites W2054390043 @default.
- W2034896229 cites W2056204279 @default.
- W2034896229 cites W2060179104 @default.
- W2034896229 cites W2065794409 @default.
- W2034896229 cites W2071955309 @default.
- W2034896229 cites W2078145233 @default.
- W2034896229 cites W2079351500 @default.
- W2034896229 cites W2079412895 @default.
- W2034896229 cites W2083617317 @default.
- W2034896229 cites W2093684271 @default.
- W2034896229 cites W2102537419 @default.
- W2034896229 cites W2105375316 @default.
- W2034896229 cites W2105564187 @default.
- W2034896229 cites W2107029002 @default.
- W2034896229 cites W2137056475 @default.
- W2034896229 cites W2151334055 @default.
- W2034896229 cites W2524677627 @default.
- W2034896229 doi "https://doi.org/10.1016/j.theochem.2010.06.011" @default.
- W2034896229 hasPublicationYear "2010" @default.
- W2034896229 type Work @default.
- W2034896229 sameAs 2034896229 @default.
- W2034896229 citedByCount "25" @default.
- W2034896229 countsByYear W20348962292012 @default.
- W2034896229 countsByYear W20348962292013 @default.
- W2034896229 countsByYear W20348962292014 @default.
- W2034896229 countsByYear W20348962292017 @default.
- W2034896229 countsByYear W20348962292019 @default.
- W2034896229 countsByYear W20348962292020 @default.
- W2034896229 countsByYear W20348962292021 @default.
- W2034896229 countsByYear W20348962292022 @default.
- W2034896229 countsByYear W20348962292023 @default.
- W2034896229 crossrefType "journal-article" @default.
- W2034896229 hasAuthorship W2034896229A5075093713 @default.
- W2034896229 hasAuthorship W2034896229A5089813614 @default.
- W2034896229 hasConcept C101879516 @default.
- W2034896229 hasConcept C121332964 @default.
- W2034896229 hasConcept C12892243 @default.
- W2034896229 hasConcept C138775182 @default.
- W2034896229 hasConcept C144024400 @default.
- W2034896229 hasConcept C145148216 @default.
- W2034896229 hasConcept C147120987 @default.
- W2034896229 hasConcept C147597530 @default.
- W2034896229 hasConcept C149923435 @default.
- W2034896229 hasConcept C158355884 @default.
- W2034896229 hasConcept C178790620 @default.
- W2034896229 hasConcept C184779094 @default.
- W2034896229 hasConcept C185592680 @default.
- W2034896229 hasConcept C188082385 @default.
- W2034896229 hasConcept C202887219 @default.
- W2034896229 hasConcept C2908647359 @default.
- W2034896229 hasConcept C29705727 @default.
- W2034896229 hasConcept C2993467848 @default.
- W2034896229 hasConcept C32909587 @default.
- W2034896229 hasConcept C41999313 @default.
- W2034896229 hasConcept C62520636 @default.
- W2034896229 hasConcept C71240020 @default.
- W2034896229 hasConcept C74902906 @default.
- W2034896229 hasConcept C75079739 @default.
- W2034896229 hasConceptScore W2034896229C101879516 @default.
- W2034896229 hasConceptScore W2034896229C121332964 @default.
- W2034896229 hasConceptScore W2034896229C12892243 @default.
- W2034896229 hasConceptScore W2034896229C138775182 @default.
- W2034896229 hasConceptScore W2034896229C144024400 @default.
- W2034896229 hasConceptScore W2034896229C145148216 @default.
- W2034896229 hasConceptScore W2034896229C147120987 @default.