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Deutsch, Peter Wehner 2012-02-29T21:23:34Z 2012-02-29T21:23:34Z 10000-01-01 1973 Hartree-Fock calculations have been performed both on the ground and on some highly excited states of tetrahedral molecules CH4 and SiH4, using two independent approaches. The results compare favorably both with the salient features of recent soft X-ray absorption experiments and with each other. Checks of the computational methods were made using neon and NH+4 as test cases. A study was initiated to do a more careful many-body analysis of the results. A method exploiting the invariance of the virtual orbital manifold under any unitary mixing of the orbitals spanning it was implemented to accelerate the convergence of multideterminantal calculations with the addition of determinants. Example studies on H2 are presented and discussed. Submitted by Megan O'Donnell (mnodonn2@illinois.edu) on 2012-02-29T21:23:34Z No. of bitstreams: 1 1973_deutsch.pdf: 2528660 bytes, checksum: 49c403519ca170ae248ea375764f5ae1 (MD5) Made available in DSpace on 2012-02-29T21:23:34Z (GMT). No. of bitstreams: 1 1973_deutsch.pdf: 2528660 bytes, checksum: 49c403519ca170ae248ea375764f5ae1 (MD5) Previous issue date: 1973 Item marked as restricted to the 'UIUC Users [automated]' Group (id=2) by Megan O'Donnell (mnodonn2@illinois.edu) on 2012-02-29T21:23:34Z Item is restricted indefinitely. Restriction data tranferred 2014-07-01T11:11:32-05:00 Original Data Group with Access UIUC Users [automated] Release Date: none Reason: dissertation/thesis dissertation/thesis U of I Only 2859909 http://hdl.handle.net/2142/29950 en © Peter Wehner Deutsch Hartree Fock tetrahedral molecules Methane Silane neon ammonium Optical Properties of Simple Molecules Dissertation / Thesis text Physics Physics University of Illinois at Urbana-Champaign Dissertation Ph.D.