Transformation of monomer aluminate ions from tetrahedron to octaheron

Transactions of Nonferrous Metals Society of China (English Edition)

Volumn 13, Issue 4, 2003, Pages 972-976

  Chen, Qi Yuan ^a   Zhou, Jun ^a   Li, Jie ^a   Yin, Zhou Lan ^a  

^a CENTRAL SOUTH UNIVERSITY   (China)

Author keywords

Ab initio calculation; Aluminate ion; Frontier orbital theory; Gibbs free energy

Indexed keywords

ALUMINUM COMPOUNDS; COORDINATION REACTIONS; GIBBS FREE ENERGY; PHASE TRANSITIONS; THERMODYNAMICS;

AB INITIO CALCULATION; FRONTIER ORBITAL THEORY; MONOMER ALUMINATE IONS; OCTAHERON; TETRAHEDRON; TRANSFORMATION;

ALUMINUM METALLURGY;

EID: 1242275277     PISSN: 10036326     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (10)

1. LI Jie. Research on the Structural Character and Decomposition Mechanism of Supersaturated Sodium Aluminate Solution [D]. Changsha: Central South University, 2001. (in Chinese)
2. LI Jie, CHEN Qi-yuan, YIN Zhou-lan, et al. Development and prospect in the fundamental research on the decomposition of supersaturated sodium aluminate solution[J]. Progress in Chemistry, 2003, 15(3): 170-177. (in Chinese)
3. Gerson A R, Ralston J, Roger St Smart. An investigation of the mechanism of gibbsite nucleation using molecular modeling[J]. Colloids and Surfaces A: Physicochemical and Engineering Aspects, 1996, 110: 105-117.
4. Becke A E. Density-functional thermochemistry III-The role of exact exchange[J]. J Chem Phys, 1993, 98: 5648-5659.
5. Gill P M W, Johnson P M W, Pople J A. A standard grid for density functional calculations[J]. Chem Phys Letts, 1993, 209: 506-512.
6. Foresman J B, Frisch A. Exploring Chemistry with Electronic Structure Methods [M]. Pittsburgh: Gaussian Inc, 1996.
7. ZENG Wen-ming. Thermodynamics of Several Aluminum-Containing Minerals and Ions [D]. Changsha: Central South University of Technology, 1993. (in Chinese)
8. Gale J D, Rohl J D, Watling H R, et al. Theoretical investigation of the nature of aluminum-containing species present in alkaline solution[J]. J Phys Chem B, 1998, 102: 10372-10382.
9. LI Jie, CHEN Qi-yuan, YIN Zhou-lan, et al. Influence of supersaturation on the structure of sodium aluminate solutions with intermediate concentration: A solution X-ray diffraction study[J]. Trans Nonferrous Met Soc China, 2002, 12(5): 992-996.
10. Fukui K. Chemical Reaction and Electronic Orbit [M]. Beijing: Science Press, 1985. (in Chinese)