MgO internuclear interactions. A theoretical study

Journal of Molecular Structure: THEOCHEM

Volumn 618, Issue 1-2, 2002, Pages 85-92

  Jalbout, Abraham F ^a,b  

^a UNIVERSITY OF NEW ORLEANS   (United States)

^b DILLARD UNIVERSITY   (United States)

Author keywords

CBS Q; Crystal lattice; Density functional theory; G2; MgO

Indexed keywords

MAGNESIUM; MAGNESIUM OXIDE; OXYGEN;

ARTICLE; CALCULATION; CHEMICAL ANALYSIS; CHEMICAL INTERACTION; DENSITY; DENSITY FUNCTIONAL THEORY; DYNAMICS; ENERGY; MOLECULAR DYNAMICS; SIMULATION; THEORY;

EID: 0037112170     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(02)00407-4     Document Type: Article

References (13)

1. I.V. Veits, L.V. Gurvich, Opt. Spektrosk. 1 (1) (1956) 22.
2. J. Schamps, H. Lefebvre-Brion, J. Chem. Phys. 56 (1972) 573.
3. D.H. Cotton, D.R. Jenkins, Trans. Faraday Soc. 65 (1969) 376.
4. A.F Jalbout, Pol. J. Chem. 76 (5) (2002) 755-759.
5. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery, R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P.M.W. Gill, B.G. Johnson, W. Chen, M.W. Wong, J.L. Andres, M. Head-Gordon, E.S. Replogle, J.A. Pople, GAUSSIAN98, Revision A.7, Gaussian Inc., Pittsburgh, PA, 1998.
6. G.A. Petersson, M.A. Al-Laham, J. Chem. Phys. 94 (1991) 6081.
7. J.A. Montgomery Jr., M.J. Frisch, J.W. Ochterski, G.A. Peterson, J. Chem. Phys. 110 (1999) 2822.
8. L.A. Curtiss, K. Raghavachari, J.A. Pople, J. Chem. Phys. 98 (1993) 1293.
9. B. Smit, Understanding Molecular Simulation: From Algorithms to Applications, Academic Press, San Diego, 1996.
10. K.P. Sinha, N. Kumar, Interactions in Magnetically Ordered Solids, Oxford University Press, Oxford, 1980.
11. D.A. McQuarrie, Statistical Mechanics, University Science Books, Sausalito, CA, 2000.
12. CRC Handbook of Chemistry and Physics, 60th Ed., CRC Press, Boca Raton, 1979, NIST Chemistry Web Book (webbook.nist.gov/chemistry).
13. J. Drowart, G. Exsteen, G. Verhaegen, J. Chem. Soc. Faraday Trans. 60 (1964) 1920.