Matches in SemOpenAlex for { <https://semopenalex.org/work/W1992070841> ?p ?o ?g. }
- W1992070841 endingPage "632" @default.
- W1992070841 startingPage "624" @default.
- W1992070841 abstract "DFT calculations are used to predict CH stretching infrared (IR) intensities for about 50 small molecules. B3LYP and PBE1PBE functionals and different basis sets are tested to obtain the best agreement with the experimental absolute IR intensities available. PBE1PBE functional in particular predicts average CH stretching intensities very close to the experimental ones. On the basis of a simple analytical model, it is shown how it is possible to extract atomic charges directly from computed atomic polar tensors (APTs): these IR charges are very close in value to the experimentally derived ones and faithfully reproduce peculiar molecular phenomena. DFT-derived IR charges are also compared with the charges obtained by population schemes such as Mulliken population analysis, natural population analysis (NPA), and with charges obtained by fitting the electrostatic potential according to the Merz-Kollman (MK), CHELP, and CHELPG models. IR charges are found to be similar especially to the charges obtained by these last methods: therefore they can be used as an alternative scheme for the determination of the molecular charge distribution while being strictly connected to experimentally measurable properties. Moreover, the analytical model is further developed to obtain a method for the calculation of the charge fluxes, which take place along the chemical bonds during molecular vibrations." @default.
- W1992070841 created "2016-06-24" @default.
- W1992070841 creator A5075093713 @default.
- W1992070841 creator A5089813614 @default.
- W1992070841 date "2009-11-04" @default.
- W1992070841 modified "2023-09-27" @default.
- W1992070841 title "Modeling of Molecular Charge Distribution on the Basis of Experimental Infrared Intensities and First-Principles Calculations: The Case of CH Bonds" @default.
- W1992070841 cites W17487319 @default.
- W1992070841 cites W1965232561 @default.
- W1992070841 cites W1966001388 @default.
- W1992070841 cites W1970768474 @default.
- W1992070841 cites W1972921390 @default.
- W1992070841 cites W1975682948 @default.
- W1992070841 cites W1980223608 @default.
- W1992070841 cites W1980617928 @default.
- W1992070841 cites W1981368803 @default.
- W1992070841 cites W1985512037 @default.
- W1992070841 cites W1986059226 @default.
- W1992070841 cites W1986391804 @default.
- W1992070841 cites W1986393329 @default.
- W1992070841 cites W1990174092 @default.
- W1992070841 cites W1993383767 @default.
- W1992070841 cites W2001299496 @default.
- W1992070841 cites W2006066982 @default.
- W1992070841 cites W2010850210 @default.
- W1992070841 cites W2010883914 @default.
- W1992070841 cites W2017910267 @default.
- W1992070841 cites W2020512449 @default.
- W1992070841 cites W2020821080 @default.
- W1992070841 cites W2021745663 @default.
- W1992070841 cites W2023271753 @default.
- W1992070841 cites W2023292624 @default.
- W1992070841 cites W2028137287 @default.
- W1992070841 cites W2034051797 @default.
- W1992070841 cites W2038767330 @default.
- W1992070841 cites W2039622671 @default.
- W1992070841 cites W2040210009 @default.
- W1992070841 cites W2048760062 @default.
- W1992070841 cites W2051469879 @default.
- W1992070841 cites W2054390043 @default.
- W1992070841 cites W2061034338 @default.
- W1992070841 cites W2065715754 @default.
- W1992070841 cites W2066731621 @default.
- W1992070841 cites W2069054274 @default.
- W1992070841 cites W2069291314 @default.
- W1992070841 cites W2072586694 @default.
- W1992070841 cites W2074000809 @default.
- W1992070841 cites W2076831424 @default.
- W1992070841 cites W2078145233 @default.
- W1992070841 cites W2079351500 @default.
- W1992070841 cites W2079412895 @default.
- W1992070841 cites W2081718983 @default.
- W1992070841 cites W2083617317 @default.
- W1992070841 cites W2085354955 @default.
- W1992070841 cites W2088375991 @default.
- W1992070841 cites W2093684271 @default.
- W1992070841 cites W2102537419 @default.
- W1992070841 cites W2107029002 @default.
- W1992070841 cites W2137056475 @default.
- W1992070841 cites W2143981217 @default.
- W1992070841 cites W2150697053 @default.
- W1992070841 cites W2151334055 @default.
- W1992070841 cites W2124315566 @default.
- W1992070841 doi "https://doi.org/10.1021/jp908146d" @default.
- W1992070841 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/19888738" @default.
- W1992070841 hasPublicationYear "2009" @default.
- W1992070841 type Work @default.
- W1992070841 sameAs 1992070841 @default.
- W1992070841 citedByCount "38" @default.
- W1992070841 countsByYear W19920708412012 @default.
- W1992070841 countsByYear W19920708412013 @default.
- W1992070841 countsByYear W19920708412014 @default.
- W1992070841 countsByYear W19920708412015 @default.
- W1992070841 countsByYear W19920708412016 @default.
- W1992070841 countsByYear W19920708412017 @default.
- W1992070841 countsByYear W19920708412018 @default.
- W1992070841 countsByYear W19920708412021 @default.
- W1992070841 countsByYear W19920708412022 @default.
- W1992070841 countsByYear W19920708412023 @default.
- W1992070841 crossrefType "journal-article" @default.
- W1992070841 hasAuthorship W1992070841A5075093713 @default.
- W1992070841 hasAuthorship W1992070841A5089813614 @default.
- W1992070841 hasConcept C121332964 @default.
- W1992070841 hasConcept C12426560 @default.
- W1992070841 hasConcept C12892243 @default.
- W1992070841 hasConcept C144024400 @default.
- W1992070841 hasConcept C147597530 @default.
- W1992070841 hasConcept C149923435 @default.
- W1992070841 hasConcept C152365726 @default.
- W1992070841 hasConcept C158355884 @default.
- W1992070841 hasConcept C178790620 @default.
- W1992070841 hasConcept C184779094 @default.
- W1992070841 hasConcept C185592680 @default.
- W1992070841 hasConcept C188082385 @default.
- W1992070841 hasConcept C2524010 @default.
- W1992070841 hasConcept C2908647359 @default.
- W1992070841 hasConcept C29705727 @default.
- W1992070841 hasConcept C2993467848 @default.