Computing heats of formation from CBS-Q total energies and the experimental heats of vaporization of graphite and rhombic sulfur

Journal of Molecular Structure: THEOCHEM

Volumn 429, Issue 1-3, 1998, Pages 161-164

  Jursic, Branko S ^a  

^a UNIVERSITY OF NEW ORLEANS   (United States)

Author keywords

Complete basis set; Graphite; Heats of formation; Rhombic sulfur

Indexed keywords

EID: 0001699990     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(97)00360-6     Document Type: Article

References (21)

1. J.S. Francisco, M.M. Maricq, Acc. Chem. Res 29 (1996) 391.
2. D.R. Stull, E.F. Westrum Jr. G.C. Sinke, The Chemical Thermodynamics of Organic Compounds, Wiley, New York, 1969.
3. R.F. Gould, (Ed.), Advanced Propellant Chemistry. Advance in Chemistry Series no. 54. American Chemical Society. Washington. DC, 1966.
4. W.J. Hehre, Practical Strategies for Electronic Structure Calculations, Wavefunction, Inc., Irvine, CA, 1995.
5. W.J. Hehre, E. Radom, P.v.R. Schleyer, J.A. Pople, Ab Initio Molecular Orbital Theory. Wiley, New York, 1986.
6. J.S. Francisco, J. Chem. Phys. 105 (1996) 3338.
7. B.S. Jursic, J. Chem. Phys. 106 (1997) 2555.
8. [81 B.S. Jursic, J. Mol. Struct. (Theochem) 391 (1997) 75.
9. J.W. Ochterski, G.A. Petersson, J.A. Montgomery Jr., J. Chem. Phys. 104 (1996) 2598.
10. J.W. Ochterski, G.A. Petersson, K.B. Wiberg, J. Am Chem. Soc. 117 (1995) 11299.
11. G.A. Petersson, T.G. Tensfeldt, J.A. Montgomery Jr. J. Chem. Phys. 101 (1991) 6091.
12. M. Head-Gordon, J.A. Pople, M.J. Frisch, Chem. Phys. Lett. 153 (1988) 503.
13. M.J. Frisch, M. Head-Gordon, J.A. Pople, Chem. Phys. Lett. 166 (1990) 281.
14. C.C.J. Roothan, Rev. Mod. Phys. 23 (1951) 689.
15. J.B. Foresman, Æ. Frisch, Exploring Chemistry with Electronic Structure Methods, 2nd Ed., Gaussian. Inc, Pittsburgh, PA, 1996.
16. L.A. Curtiss, K. Raghavachari, P.C. Redfern, J.A Pople. J. Chem. Phys. 106 (1997) 1063.
17. A. Nicolaides, A. Rauk, M.N. Glukhovtsev, L. Radom, J. Phys. Chem. 100 (1996) 17460.
18. Handbook of Chemistry and Physics, 66th edn. CRC, Boca Raton, FL, 1986.
19. B.S. Jursic, Chem. Phys. Lett. 236 (1995) 206. (and references therein).
20. B.S. Jursic. Int. J. Quantum Chem. 58 (1996) 41. (and references therein).
21. S.G. Lias, J.F. Bartmess, J.F. Liebman, J.L. Holmes, R.D. Levin, W.G. Mallar, J. Phys. Chem. Ref. Data 7 (Suppl. 1) (1988) 0.