The use of density functional theory to understand and predict structures and bonding in main group compounds with multiple bonds

Journal of the American Chemical Society

Volumn 120, Issue 8, 1998, Pages 1795-1799

  Cotton, F Albert ^a   Cowley, Alan H ^a   Feng, Xuejun ^a  

^a TEXAS A AND M UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ORGANIC COMPOUND; ORGANOMETALLIC COMPOUND;

ARTICLE; CALCULATION; CHEMICAL STRUCTURE; COMPUTER SIMULATION; CRYSTAL STRUCTURE; DRUG STRUCTURE; MOLECULAR DYNAMICS; THEORY; THERMODYNAMICS;

EID: 0032481649     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja973015e     Document Type: Article

References (7)

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3. (b) Kohn, W.; Sham, L. J. Phys. Rev. A 1965, 140, 1133.
4. Parr, R. G.; Yang, W. Density Functional Theory of Atoms and Molecules; Oxford University Press: Oxford, UK, 1989.
5. (a) Johnson, B. G.; Gill, P. M. W.; Pople, J. A. J. Chem. Phys. 1993, 98, 5612.
6. (b) Ziegler, T. Can. J. Chem. 1995, 23, 743.
7. Siegbahn, P. E. M. Adv. Chem. Phys. 1996, 93, 333.