{"title":"Symmetry‐polarized unresticted Hartree‐Fock approach to transition metals in solids","authors":"E. G. Noda, V. S. Goroshkov","doi":"10.1002/EJTC.48","DOIUrl":"https://doi.org/10.1002/EJTC.48","url":null,"abstract":"","PeriodicalId":100404,"journal":{"name":"Electronic Journal of Theoretical Chemistry","volume":"17 1","pages":"337-364"},"PeriodicalIF":0.0,"publicationDate":"1997-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85695673","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"CD‐ROM Version 1.0, Tables of Integrals, Series and Products, Fifth Edition by I.S. Gradshteyn and I.M. Ryzhik edited by Alan Jeffery. Academic Press (1996) price $79.95","authors":"A. Hinchliffe","doi":"10.1002/EJTC.57","DOIUrl":"https://doi.org/10.1002/EJTC.57","url":null,"abstract":"","PeriodicalId":100404,"journal":{"name":"Electronic Journal of Theoretical Chemistry","volume":"20 1","pages":"253-254"},"PeriodicalIF":0.0,"publicationDate":"1997-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82582504","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Modulating force constants in molecular springs","authors":"M. Jalaie, K. Lipkowitz, D. Robertson","doi":"10.1002/EJTC.56","DOIUrl":"https://doi.org/10.1002/EJTC.56","url":null,"abstract":"","PeriodicalId":100404,"journal":{"name":"Electronic Journal of Theoretical Chemistry","volume":"58 1","pages":"268-272"},"PeriodicalIF":0.0,"publicationDate":"1997-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"78805478","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Importance of steric effect on the hydrogen bond strength of malondialdehyde and acetylacetone 3‐substituted derivatives. An ab initio study","authors":"G. Buemi, F. Zuccarello","doi":"10.1002/EJTC.62","DOIUrl":"https://doi.org/10.1002/EJTC.62","url":null,"abstract":"","PeriodicalId":100404,"journal":{"name":"Electronic Journal of Theoretical Chemistry","volume":"38 1","pages":"302-314"},"PeriodicalIF":0.0,"publicationDate":"1997-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74044981","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
We report accurate ab initio studies of the geometries, electric dipole moments and dipole polarizabilities of azulene, fulvalene and naphthalene at both the Hartree Fock and density functional levels of theory. The molecular geometry was optimized in each case at the HF/6-311G(3d,2p) level of theory, and polarizabilities were then calculated at the same geometry but with the addition of diffuse Gaussian primitives. The BLYP density functional formulation was used for the density functional calculations. We also report semi-empirical (AM1, MNDO and PM3) electric dipole and dipole polarizability calculations for comparison; in each case the geometry was optimized before the properties were calculated. The semi-empirical polarizabilities give poor agreement with the ab initio values for the component of the tensor perpendicular to the molecular plane. The calculated mean polarizabilities of the title molecules, together with benzene and fulvene, have been decomposed into contributions from atoms and from groups of atoms. 1997 by John Wiley & Sons, Ltd.
{"title":"Density functional studies of molecular polarizabilities Part 4: the C10H8 molecules azulene, fulvalene and napthalene","authors":"A. Hinchliffe, Juan J. Perez, H. Machado","doi":"10.1002/EJTC.63","DOIUrl":"https://doi.org/10.1002/EJTC.63","url":null,"abstract":"We report accurate ab initio studies of the geometries, electric dipole moments and dipole polarizabilities of azulene, fulvalene and naphthalene at both the Hartree Fock and density functional levels of theory. The molecular geometry was optimized in each case at the HF/6-311G(3d,2p) level of theory, and polarizabilities were then calculated at the same geometry but with the addition of diffuse Gaussian primitives. The BLYP density functional formulation was used for the density functional calculations. We also report semi-empirical (AM1, MNDO and PM3) electric dipole and dipole polarizability calculations for comparison; in each case the geometry was optimized before the properties were calculated. The semi-empirical polarizabilities give poor agreement with the ab initio values for the component of the tensor perpendicular to the molecular plane. The calculated mean polarizabilities of the title molecules, together with benzene and fulvene, have been decomposed into contributions from atoms and from groups of atoms. 1997 by John Wiley & Sons, Ltd.","PeriodicalId":100404,"journal":{"name":"Electronic Journal of Theoretical Chemistry","volume":"211 1","pages":"325-336"},"PeriodicalIF":0.0,"publicationDate":"1997-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79394471","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"CS Chem3D Pro 3.5 and CS MOPAC Pro (Mac and Windows) UK","authors":"A. Hinchliffe","doi":"10.1002/EJTC.54","DOIUrl":"https://doi.org/10.1002/EJTC.54","url":null,"abstract":"","PeriodicalId":100404,"journal":{"name":"Electronic Journal of Theoretical Chemistry","volume":"1 1","pages":"215-217"},"PeriodicalIF":0.0,"publicationDate":"1997-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76214574","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Electronegativity is one of the most enduring concepts in chemistry, which, on occasion, has been referred to as the third dimension of the periodic table. All this without a secure theoretical basis for this concept. It has now been found that the ground-state energy of the valence electron of an atom in its promotion state provides this theoretical basis. It can be calculated from first principles by simulated compression of the atom to the point where the valence electron decouples from the core and behaves like a free particle in an impenetrable sphere. This calculated energy represents the atomic Fermi level, which is the electronic chemical potential of a single atom in its valence state. All empirical statements about electronegativity are readily reconciled with this theoretical concept which, in addition, closely reflects the expected periodicity. 1997 by John Wiley & Sons, Ltd.
{"title":"The theoretical basis of electronegativity","authors":"J. Boeyens, J. D. Toit","doi":"10.1002/EJTC.61","DOIUrl":"https://doi.org/10.1002/EJTC.61","url":null,"abstract":"Electronegativity is one of the most enduring concepts in chemistry, which, on occasion, has been referred to as the third dimension of the periodic table. All this without a secure theoretical basis for this concept. It has now been found that the ground-state energy of the valence electron of an atom in its promotion state provides this theoretical basis. It can be calculated from first principles by simulated compression of the atom to the point where the valence electron decouples from the core and behaves like a free particle in an impenetrable sphere. This calculated energy represents the atomic Fermi level, which is the electronic chemical potential of a single atom in its valence state. All empirical statements about electronegativity are readily reconciled with this theoretical concept which, in addition, closely reflects the expected periodicity. 1997 by John Wiley & Sons, Ltd.","PeriodicalId":100404,"journal":{"name":"Electronic Journal of Theoretical Chemistry","volume":"186 6 1","pages":"296-301"},"PeriodicalIF":0.0,"publicationDate":"1997-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81086365","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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