caa a22 4500 465807801 CHVBK 20180323112107.0 cr unu---uuuuu 170327e19900901xx s 000 0 eng 10.1007/BF00529970 doi (NATIONALLICENCE)springer-10.1007/BF00529970 Quantum-chemical cluster models for hypervalency coordination environments in aluminum oxides [Elektronische Daten] [N. Il'chenko, A. Grebenyuk, L. Gorb, V. Goncharuk, G. Zhidorairov] The MINDO/3 semiempirical approximation in SCF MO LCAO has been used to examine whether a cluster scheme can be used to calculate the electronic structures for aluminum oxides. Conditions are defined under which the hypervalent environment of the aluminum atom is stable under geometry optimization. A univalent pseudoatom model is compared with an uncharged ionic one to estimate the geometrical optimization. A univalent pseudoatom model is compared with an uncharged ionic one to estimate the geometrical and energy characteristics for clusters representing three-coordinated, four-coordinated, and six-coordinated Al. Plenum Publishing Corporation, 1990 Il'chenko N. Dumanskii Institute of Colloid and Water Chemistry, Ukrainian Academy of Sciences, Kiev aut Grebenyuk A. Dumanskii Institute of Colloid and Water Chemistry, Ukrainian Academy of Sciences, Kiev aut Gorb L. Dumanskii Institute of Colloid and Water Chemistry, Ukrainian Academy of Sciences, Kiev aut Goncharuk V. Dumanskii Institute of Colloid and Water Chemistry, Ukrainian Academy of Sciences, Kiev aut Zhidorairov G. Dumanskii Institute of Colloid and Water Chemistry, Ukrainian Academy of Sciences, Kiev aut Theoretical and Experimental Chemistry Kluwer Academic Publishers-Plenum Publishers 25/5(1990-09-01), 534-538 0040-5760 25:5<534 1990 25 11237 https://doi.org/10.1007/BF00529970 text/html Onlinezugriff via DOI 1 brief-communication jats NATIONALLICENCE 856 40 https://doi.org/10.1007/BF00529970 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Il'chenko N. Dumanskii Institute of Colloid and Water Chemistry, Ukrainian Academy of Sciences, Kiev aut NATIONALLICENCE 700 1- Grebenyuk A. Dumanskii Institute of Colloid and Water Chemistry, Ukrainian Academy of Sciences, Kiev aut NATIONALLICENCE 700 1- Gorb L. Dumanskii Institute of Colloid and Water Chemistry, Ukrainian Academy of Sciences, Kiev aut NATIONALLICENCE 700 1- Goncharuk V. Dumanskii Institute of Colloid and Water Chemistry, Ukrainian Academy of Sciences, Kiev aut NATIONALLICENCE 700 1- Zhidorairov G. Dumanskii Institute of Colloid and Water Chemistry, Ukrainian Academy of Sciences, Kiev aut NATIONALLICENCE 773 0- Theoretical and Experimental Chemistry Kluwer Academic Publishers-Plenum Publishers 25/5(1990-09-01), 534-538 0040-5760 25:5<534 1990 25 11237 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer