Single orbital relaxations accompanying core ionization in the isoelectronic series CH4, NH3, H2O,HF and Ne |
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| Authors: | David T. Clark Benjamin J. Cromarty Antonio Sgamellotti |
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| Affiliation: | Department of Chemistry, University of Durham, South Road, Durham City Great Britain |
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| Abstract: | Single orbital contributions to the total relaxation energy accompanying core ionization are computed by means of non-empirical LCAO MO SCF calculations within the ΔSCF formalism for the isoelectronic series CH4, NH3, H2O, HF and Ne. Individual contributions to the total relaxation energy associated with the valence levels of essentially core-like 2s character are also presented. |
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| Keywords: | To whom correspondence should be addressed. |
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