Matches in SemOpenAlex for { <https://semopenalex.org/work/W1870465881> ?p ?o ?g. }
Showing items 1 to 81 of
81
with 100 items per page.
- W1870465881 abstract "The bulk of this thesis is concerned with the calculation of molecular wavefunctions - calculated within a Different Orbitals for Different Spins framework.Initially other important methods of constructing molecular wavefunctions are considered, and the DODS method is discussed in relation to them. Two different DODS methods are considered in detail, namely the Alternant Molecular Orbital method and the Non-Paired Spatial Orbital method. Other workers have previously used these methods and obtained satisfactory wavefunctions. Both methods make good allowance for electron correlation, but for benzene, and several other hydrocarbons, the NPSO method proves superior. Pauncz has stated that, (67), because the NPSO calculations are cumbersome,one cannot expect to apply this method to larger In this thesis this NPSO method is extended to larger molecules, namely azulene, anthracene and phenanthrene. In all cases the NPSO method proves superior to the AMO method • With azulene, for example, a better ground state energy is obtained using a one-parameter NPSO wavefunction, than with a five-parameter optimised AMO wavefunction.Having found satisfactory ground state wavefunctions for these molecules, and observed that most endorse the suggestions that k - mln 0.25 , the NPSO method was applied to open shell systems, such as benzyl radical, and butadiene negative ion. The results for the benzyl radical are more satisfactory than for other open shell systems. ~he spin density distribution of the benzyl radical was calculated by various approximations, but with limited success. In this context we developed a fully spin projected NPSO method." @default.
- W1870465881 created "2016-06-24" @default.
- W1870465881 creator A5021328157 @default.
- W1870465881 date "1973-01-01" @default.
- W1870465881 modified "2023-09-24" @default.
- W1870465881 title "The study of electron correlation by 'different orbitals for different spins' methods" @default.
- W1870465881 hasPublicationYear "1973" @default.
- W1870465881 type Work @default.
- W1870465881 sameAs 1870465881 @default.
- W1870465881 citedByCount "0" @default.
- W1870465881 crossrefType "dissertation" @default.
- W1870465881 hasAuthorship W1870465881A5021328157 @default.
- W1870465881 hasConcept C113603373 @default.
- W1870465881 hasConcept C121332964 @default.
- W1870465881 hasConcept C139358910 @default.
- W1870465881 hasConcept C147120987 @default.
- W1870465881 hasConcept C147597530 @default.
- W1870465881 hasConcept C151730666 @default.
- W1870465881 hasConcept C178790620 @default.
- W1870465881 hasConcept C184779094 @default.
- W1870465881 hasConcept C185592680 @default.
- W1870465881 hasConcept C189394030 @default.
- W1870465881 hasConcept C26873012 @default.
- W1870465881 hasConcept C2778870898 @default.
- W1870465881 hasConcept C2779343474 @default.
- W1870465881 hasConcept C2781203326 @default.
- W1870465881 hasConcept C32909587 @default.
- W1870465881 hasConcept C35052450 @default.
- W1870465881 hasConcept C41999313 @default.
- W1870465881 hasConcept C42704618 @default.
- W1870465881 hasConcept C62520636 @default.
- W1870465881 hasConcept C86803240 @default.
- W1870465881 hasConcept C97355855 @default.
- W1870465881 hasConceptScore W1870465881C113603373 @default.
- W1870465881 hasConceptScore W1870465881C121332964 @default.
- W1870465881 hasConceptScore W1870465881C139358910 @default.
- W1870465881 hasConceptScore W1870465881C147120987 @default.
- W1870465881 hasConceptScore W1870465881C147597530 @default.
- W1870465881 hasConceptScore W1870465881C151730666 @default.
- W1870465881 hasConceptScore W1870465881C178790620 @default.
- W1870465881 hasConceptScore W1870465881C184779094 @default.
- W1870465881 hasConceptScore W1870465881C185592680 @default.
- W1870465881 hasConceptScore W1870465881C189394030 @default.
- W1870465881 hasConceptScore W1870465881C26873012 @default.
- W1870465881 hasConceptScore W1870465881C2778870898 @default.
- W1870465881 hasConceptScore W1870465881C2779343474 @default.
- W1870465881 hasConceptScore W1870465881C2781203326 @default.
- W1870465881 hasConceptScore W1870465881C32909587 @default.
- W1870465881 hasConceptScore W1870465881C35052450 @default.
- W1870465881 hasConceptScore W1870465881C41999313 @default.
- W1870465881 hasConceptScore W1870465881C42704618 @default.
- W1870465881 hasConceptScore W1870465881C62520636 @default.
- W1870465881 hasConceptScore W1870465881C86803240 @default.
- W1870465881 hasConceptScore W1870465881C97355855 @default.
- W1870465881 hasLocation W18704658811 @default.
- W1870465881 hasOpenAccess W1870465881 @default.
- W1870465881 hasPrimaryLocation W18704658811 @default.
- W1870465881 hasRelatedWork W1570931682 @default.
- W1870465881 hasRelatedWork W1608227925 @default.
- W1870465881 hasRelatedWork W1972499437 @default.
- W1870465881 hasRelatedWork W1987413718 @default.
- W1870465881 hasRelatedWork W2007593120 @default.
- W1870465881 hasRelatedWork W2012932237 @default.
- W1870465881 hasRelatedWork W2015299949 @default.
- W1870465881 hasRelatedWork W2017639979 @default.
- W1870465881 hasRelatedWork W2019083963 @default.
- W1870465881 hasRelatedWork W2023124907 @default.
- W1870465881 hasRelatedWork W2031908926 @default.
- W1870465881 hasRelatedWork W2070399289 @default.
- W1870465881 hasRelatedWork W2158326924 @default.
- W1870465881 hasRelatedWork W2281187097 @default.
- W1870465881 hasRelatedWork W2332725797 @default.
- W1870465881 hasRelatedWork W2460965509 @default.
- W1870465881 hasRelatedWork W2501303965 @default.
- W1870465881 hasRelatedWork W2768774759 @default.
- W1870465881 hasRelatedWork W2797940117 @default.
- W1870465881 hasRelatedWork W2528057495 @default.
- W1870465881 isParatext "false" @default.
- W1870465881 isRetracted "false" @default.
- W1870465881 magId "1870465881" @default.
- W1870465881 workType "dissertation" @default.