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Photoelectron spectra of p -benzoquinone and tetrafluoro- p -benzoquinone have been measured by He II up to 25 eV and interpreted using the semi-empirical MO method HAM/3. The order of the four highest occupied MO's has been obtained as n n π π fro

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::ed1f8f7c785792103c322acfb455516f
https://doi.org/10.1016/0301-0104(79)85187-3

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Interpretation of electron spectra I. Spectra of furan, pyrrole and cyclopentadiene, studied with HAM/3

Autor: Einar Lindholm, Leif Åsbrink, C. Fridh

Publikováno v: Journal of Electron Spectroscopy and Related Phenomena. 16:65-76

The interpretation of spectra of molecules by use of semi-empirical methods, of which SPINDO is an example, is usually possible for only one property of the molecule. If several properties of the molecules are used in the parametrization process the

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::30cc50a7342086beba593da86ce3b5aa
https://doi.org/10.1016/0368-2048(79)85005-7

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The energy expression in the semi-empirical ham/3 method

Autor: Einar Lindholm, Leif Åsbrink, S. de Bruijn, C. Fridh

Publikováno v: Chemical Physics Letters. 66:411-416

By means of a comparison with the CNDO method we show that the HAM/3 formalism is a legitimate version of the SCF method. It is distinguished from the standard Roothaan-Hartree-Fock version of the SCF method by an unconventional exploitation of an in

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::971bfe98dfcd73bc59ca8db077bc7608
https://doi.org/10.1016/0009-2614(79)85047-2

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HAM/3, a semi-empirical MO theory. I. The SCF method

Autor: Einar Lindholm, Leif Åsbrink, C. Fridh

Publikováno v: Chemical Physics Letters. 52:63-68

An MO SCF theory for molecules has been developed starting from Slater's study of atomic shielding constants. Use of shielding “constants” which are functions of the nature of the shielded electron gives good total energies for a number of atomic

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::7122ad261fb87d1c1ae798cbafb1e2c8
https://doi.org/10.1016/0009-2614(77)85121-x

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Photoelectron and electron impact spectrum of HCN

Autor: C. Fridh, Leif Åsbrink

Publikováno v: Journal of Electron Spectroscopy and Related Phenomena. 7:119-138

The electronic structures of HCN and DCN have been determined by examining high resolution He(I) photelectron spectra of HCN and DCN, He(II) photoelectron spectrum of HCN, and the electron impact energy loss spectra of HCN and DCN. The present invest

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::326ee873bffef672e5783b25a8bf4a40
https://doi.org/10.1016/0368-2048(75)80045-4

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HAM/4, an improved Semiempirical MO Method, Based Upon Slater's Shielding Concept

Autor: Einar Lindholm, D P Chong, C. Fridh, S. de Bruijn, Leif Åsbrink

Publikováno v: Physica Scripta. 22:475-482

The Hartree-Fock expression for the total energy of a molecule is rearranged by use of the idempotency of density matrices and by the introduction of the Slater atomic shielding concept. The leading terms in the resulting energy expression equal thos

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::a9b43821f047f69e1be40db16777b7bc
https://doi.org/10.1088/0031-8949/22/5/009

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