Matches in SemOpenAlex for { <https://semopenalex.org/work/W2320199373> ?p ?o ?g. }
- W2320199373 endingPage "1441" @default.
- W2320199373 startingPage "1417" @default.
- W2320199373 abstract "SCF one-electron property calculations are reported for p-benzoquinone, trans-acrolein, trans-glyoxal, α- and γ-pyrone, vinylene carbonate, maleic anhydride, formaldehyde, as well as for a series of three-membered ring systems, that is cyclopropene, ethylenimine, ethylene oxide, ethylene sulphide, methylene cyclopropene, cyclopropenone, cyclopropane. The dipole moments are usually found in good agreement with Stark effect measurements except for some small ring systems for which the independent particle model seems to be insufficient. The predicted values of the observables issued from Zeeman microwave experiments are rather good except for ethylenimine. The vertical ionization potentials are generally also in good agreement with the photoelectron spectroscopy data. 17O and 14N nuclear quadrupole couplings are in line with their experimental counterparts for p-benzoquinone, maleic anhydride, formaldehyde and ethylenimine, sole data reported on the above compounds. Deuteron couplings are calculated for all the above molecules too, an excellent agreement with observation being found merely for formaldehyde, the single compound for which these data have been reported. Octupole moments have also been derived." @default.
- W2320199373 created "2016-06-24" @default.
- W2320199373 creator A5036977485 @default.
- W2320199373 creator A5048587179 @default.
- W2320199373 date "1983-01-01" @default.
- W2320199373 modified "2023-10-15" @default.
- W2320199373 title "Ab initioone-electron property calculations" @default.
- W2320199373 cites W1651991277 @default.
- W2320199373 cites W1665498690 @default.
- W2320199373 cites W1965173894 @default.
- W2320199373 cites W1967482220 @default.
- W2320199373 cites W1968497887 @default.
- W2320199373 cites W1980040346 @default.
- W2320199373 cites W1980617992 @default.
- W2320199373 cites W1986706136 @default.
- W2320199373 cites W1989751878 @default.
- W2320199373 cites W1998297922 @default.
- W2320199373 cites W2000340530 @default.
- W2320199373 cites W2001145094 @default.
- W2320199373 cites W2003013803 @default.
- W2320199373 cites W2003206579 @default.
- W2320199373 cites W2007328705 @default.
- W2320199373 cites W2007945421 @default.
- W2320199373 cites W2035595256 @default.
- W2320199373 cites W2037529192 @default.
- W2320199373 cites W2043969819 @default.
- W2320199373 cites W2047799149 @default.
- W2320199373 cites W2052115275 @default.
- W2320199373 cites W2052305440 @default.
- W2320199373 cites W2057816474 @default.
- W2320199373 cites W2059922615 @default.
- W2320199373 cites W2063067810 @default.
- W2320199373 cites W2065907655 @default.
- W2320199373 cites W2069878790 @default.
- W2320199373 cites W2071600510 @default.
- W2320199373 cites W2072535611 @default.
- W2320199373 cites W2073557484 @default.
- W2320199373 cites W2078099150 @default.
- W2320199373 cites W2079607340 @default.
- W2320199373 cites W2081424818 @default.
- W2320199373 cites W2082551862 @default.
- W2320199373 cites W2082958808 @default.
- W2320199373 cites W2083346233 @default.
- W2320199373 cites W2088845928 @default.
- W2320199373 cites W2092173814 @default.
- W2320199373 cites W2095008292 @default.
- W2320199373 cites W2126610750 @default.
- W2320199373 cites W2134903451 @default.
- W2320199373 cites W2150753706 @default.
- W2320199373 cites W2651100043 @default.
- W2320199373 cites W2765625945 @default.
- W2320199373 cites W2950399505 @default.
- W2320199373 cites W2950557583 @default.
- W2320199373 cites W3005113555 @default.
- W2320199373 cites W3029828704 @default.
- W2320199373 doi "https://doi.org/10.1080/00268978300102041" @default.
- W2320199373 hasPublicationYear "1983" @default.
- W2320199373 type Work @default.
- W2320199373 sameAs 2320199373 @default.
- W2320199373 citedByCount "4" @default.
- W2320199373 crossrefType "journal-article" @default.
- W2320199373 hasAuthorship W2320199373A5036977485 @default.
- W2320199373 hasAuthorship W2320199373A5048587179 @default.
- W2320199373 hasConcept C147597530 @default.
- W2320199373 hasConcept C178790620 @default.
- W2320199373 hasConcept C185592680 @default.
- W2320199373 hasConcept C2775930285 @default.
- W2320199373 hasConcept C2776324355 @default.
- W2320199373 hasConcept C2777320604 @default.
- W2320199373 hasConcept C2777454769 @default.
- W2320199373 hasConcept C2779200411 @default.
- W2320199373 hasConcept C2780378348 @default.
- W2320199373 hasConcept C75473681 @default.
- W2320199373 hasConcept C8010536 @default.
- W2320199373 hasConceptScore W2320199373C147597530 @default.
- W2320199373 hasConceptScore W2320199373C178790620 @default.
- W2320199373 hasConceptScore W2320199373C185592680 @default.
- W2320199373 hasConceptScore W2320199373C2775930285 @default.
- W2320199373 hasConceptScore W2320199373C2776324355 @default.
- W2320199373 hasConceptScore W2320199373C2777320604 @default.
- W2320199373 hasConceptScore W2320199373C2777454769 @default.
- W2320199373 hasConceptScore W2320199373C2779200411 @default.
- W2320199373 hasConceptScore W2320199373C2780378348 @default.
- W2320199373 hasConceptScore W2320199373C75473681 @default.
- W2320199373 hasConceptScore W2320199373C8010536 @default.
- W2320199373 hasIssue "6" @default.
- W2320199373 hasLocation W23201993731 @default.
- W2320199373 hasOpenAccess W2320199373 @default.
- W2320199373 hasPrimaryLocation W23201993731 @default.
- W2320199373 hasRelatedWork W2008416975 @default.
- W2320199373 hasRelatedWork W2021946028 @default.
- W2320199373 hasRelatedWork W2058504095 @default.
- W2320199373 hasRelatedWork W2091677749 @default.
- W2320199373 hasRelatedWork W2149410460 @default.
- W2320199373 hasRelatedWork W2340519425 @default.
- W2320199373 hasRelatedWork W2396526554 @default.
- W2320199373 hasRelatedWork W2402004325 @default.
- W2320199373 hasRelatedWork W2795727916 @default.