Matches in SemOpenAlex for { <https://semopenalex.org/work/W1625373316> ?p ?o ?g. }
Showing items 1 to 71 of
71
with 100 items per page.
- W1625373316 endingPage "1188" @default.
- W1625373316 startingPage "1182" @default.
- W1625373316 abstract "Most molecular quantum-mechanical studies of today make use of eigenfunctions composed of atomic orbitals. Such eigenfunctions give rise to difficult multicenter integrals which are usually evaluated by approximate methods. A study of the accuracy of such methods and of their derived results has long been desirable. Certain approximations for three-center nuclear attraction integrals are here examined. Complete sample calculations are made with the approximate integral values for the triatomic activated complex molecule, H3. The use of the Mulliken approximate evaluation of integrals in the Heitler-London treatment for H3 gives a binding energy 7.6 kcal/mole less than does the use of exact integrals. On modifying the Heitler-London treatment by inclusion of screening constants for the outer and central atomic orbitals the Mulliken type approximate integrals gave for a trial calculation a binding energy 5.3 kcal/mole better than the best previous determination. This trial calculation (using the parametric values R = 1.8, Z0 = 1, Zm = 1.08) while the best of several tried is not likely the best that can be found. However, the binding energy of 72.7 kcal/mole calculated is 26 kcal/mole better than the Heitler-London value (53.4 kcal/mole) and 5 kcal/mole better than the Wang-like covalent-bond-plus-ionic-terms determination using a single screening parameter. The cited trial calculation indicates that similar determinations now in progress using exact integral evaluations will give a substantial increase in the calculated binding energy of H3. This would be, for this simplest polyatomic molecule, the first major advance since 1936. That the approximate calculation is essentially correct is substantiated by the increase in binding energy obtained with the proper screening constant variation for the diatomic molecule. In the H2 case Wang obtained an improvement from 72.4 kcal/mole to 86.7 kcal/mole over the best covalent-plus-ionic term calculations." @default.
- W1625373316 created "2016-06-24" @default.
- W1625373316 creator A5008824308 @default.
- W1625373316 creator A5020767547 @default.
- W1625373316 date "1954-07-01" @default.
- W1625373316 modified "2023-09-26" @default.
- W1625373316 title "Use of Nuclear Attraction Integral Approximations in Molecular Quantum Mechanics" @default.
- W1625373316 cites W1611467605 @default.
- W1625373316 cites W1971847206 @default.
- W1625373316 cites W1977234291 @default.
- W1625373316 cites W1999920500 @default.
- W1625373316 cites W2003813344 @default.
- W1625373316 cites W2056384421 @default.
- W1625373316 cites W2068009526 @default.
- W1625373316 cites W2086225333 @default.
- W1625373316 cites W2104910480 @default.
- W1625373316 cites W2109373558 @default.
- W1625373316 cites W2126707235 @default.
- W1625373316 doi "https://doi.org/10.1063/1.1740327" @default.
- W1625373316 hasPublicationYear "1954" @default.
- W1625373316 type Work @default.
- W1625373316 sameAs 1625373316 @default.
- W1625373316 citedByCount "25" @default.
- W1625373316 crossrefType "journal-article" @default.
- W1625373316 hasAuthorship W1625373316A5008824308 @default.
- W1625373316 hasAuthorship W1625373316A5020767547 @default.
- W1625373316 hasConcept C121332964 @default.
- W1625373316 hasConcept C128803854 @default.
- W1625373316 hasConcept C147120987 @default.
- W1625373316 hasConcept C147597530 @default.
- W1625373316 hasConcept C158693339 @default.
- W1625373316 hasConcept C174038435 @default.
- W1625373316 hasConcept C184779094 @default.
- W1625373316 hasConcept C185592680 @default.
- W1625373316 hasConcept C189394030 @default.
- W1625373316 hasConcept C62520636 @default.
- W1625373316 hasConcept C84114770 @default.
- W1625373316 hasConcept C93282013 @default.
- W1625373316 hasConceptScore W1625373316C121332964 @default.
- W1625373316 hasConceptScore W1625373316C128803854 @default.
- W1625373316 hasConceptScore W1625373316C147120987 @default.
- W1625373316 hasConceptScore W1625373316C147597530 @default.
- W1625373316 hasConceptScore W1625373316C158693339 @default.
- W1625373316 hasConceptScore W1625373316C174038435 @default.
- W1625373316 hasConceptScore W1625373316C184779094 @default.
- W1625373316 hasConceptScore W1625373316C185592680 @default.
- W1625373316 hasConceptScore W1625373316C189394030 @default.
- W1625373316 hasConceptScore W1625373316C62520636 @default.
- W1625373316 hasConceptScore W1625373316C84114770 @default.
- W1625373316 hasConceptScore W1625373316C93282013 @default.
- W1625373316 hasIssue "7" @default.
- W1625373316 hasLocation W16253733161 @default.
- W1625373316 hasOpenAccess W1625373316 @default.
- W1625373316 hasPrimaryLocation W16253733161 @default.
- W1625373316 hasRelatedWork W1494127508 @default.
- W1625373316 hasRelatedWork W1587068367 @default.
- W1625373316 hasRelatedWork W2006376619 @default.
- W1625373316 hasRelatedWork W2060442744 @default.
- W1625373316 hasRelatedWork W2305528116 @default.
- W1625373316 hasRelatedWork W2902755909 @default.
- W1625373316 hasRelatedWork W3105223538 @default.
- W1625373316 hasRelatedWork W3216745809 @default.
- W1625373316 hasRelatedWork W4286850665 @default.
- W1625373316 hasRelatedWork W2483662479 @default.
- W1625373316 hasVolume "22" @default.
- W1625373316 isParatext "false" @default.
- W1625373316 isRetracted "false" @default.
- W1625373316 magId "1625373316" @default.
- W1625373316 workType "article" @default.