ISSN:
0020-7608
Schlagwort(e):
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
Notizen:
For each of HNO, FNO, LiNO, LiON and HF2-, ab initio valence-bond wave functions are reported for the four-electron three-center bonding unit which involves one of the following sets of atomic orbitals: (a) NX σ-bond (X = H, For Li) and oxygen 2pπ′; (b) LiO σ-bond and nitrogen 2pπ′; (c) hydrogen 1s and fluorine 2pσ. Six S = 0 valence-bond structures pertain for this type of bonding unit. For HF2- and FNO, the calculated bond-eigenfunction coefficients for some of these valence-bond structures differ appreciably according to whether the Slater determinants include only the electrons of the four-electron three-center bonding unit, or all of the valence-shell ± inner-shell electrons. For HNO, LiNO, and LiON, the all-electron and all valence-shell electron calculations generate similar sets of bond-eigenfunction coefficients. For each of the nitrosyl systems, the bond-eigenfunction coefficient with largest magnitude is calculated to be that for which zero atomic formal charges occur in the valence-bond structure. Qualitative valence-bond and “increased-valence” descriptions of the bonding are presented.
Zusätzliches Material:
2 Ill.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1002/qua.560160509
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