Enthalpy of the gas-phase Co2 + Mg reaction from ab initio total energies

Journal of Chemical Information and Computer Sciences

Volumn 42, Issue 4, 2002, Pages 853-857

  Lesar, Antonija ^a   Prebil, Saša ^a   Hodošček, Milan ^b  

^a JO EF STEFAN INSTITUTE   (Slovenia)

^b NATIONAL INSTITUTE OF CHEMISTRY   (Slovenia)

Author keywords

[No Author keywords available]

Indexed keywords

ENDOTHERMIC REACTIONS;

DIFFUSION; ENTHALPY; GROUND STATE; MAGNESIA; POLARIZATION; PROTONS;

CARBON DIOXIDE;

EID: 0036662351     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci010267x     Document Type: Article

References (23)

1. 2. J. Phys. Chem. 1983, 87, 476-479.
2. +)+CO. Chem. Phys. Lett. 1988, 146, 52-57.
3. 2 on a Mg surface. J. Phys. Chem. 1996, 100, 5781-5787.
4. 2. Chem. Phys. Lett. 1994, 230, 365-371.
5. 2 with Mg. J. Phys. Chem. A 2000, 104, 7646-7650.
6. Pople, J.A.; Gordon, M.H.; Fox, D.J.; Raghavachari, K.R.; Curtiss, L.A. Gaussian-1 theory: A general procedure for prediction of molecular energies. J. Chem. Phys. 1989, 90, 5622-5629.
7. Curtiss, L.A.; Jones, C.; Trucks, G.W.; Raghavachari, K.R.; Pople, J.A. Gaussian-1 theory of molecular energies for second-row compounds. J. Chem. Phys. 1990, 93, 2537-2545.
8. Curtiss, L.A.; Raghavachari, K.R.; Trucks, G.W.; Pople, J.A. Gaussian-2 theory for molecular energies of first- and second-row compounds. J. Chem. Phys. 1991, 94, 7221-7230.
9. Curtiss, L.A.; Raghavachari, K.; Redfern, P.C.; Rassolov, V.; Pople, J.A. Gaussian-3 (G3) theory for molecules containing first- and second-row atoms. J. Chem. Phys. 1998, 109, 7764-7776.
10. Curtiss, L.A.; Raghavachari, K.; Pople, J.A. Gaussian-2 theory using reduced Møller-Plesset orders. J. Chem. Phys. 1993, 98, 1293-1298.
11. Curtiss, L.A.; Redfern, P.C.; Raghavachari, K.; Rassolov, V.; Pople, J.A. Gaussian-3 theory using reduced Møller-Plesset order. J. Chem. Phys. 1999, 110, 4703-4709.
12. Baboul, G.A.; Curtiss, L.A.; Redfern, P.C.; Raghavachari, K. Gaussian-3 theory using density functional geometries and zero-point energies. J. Chem. Phys. 1999, 110, 7650-7657.
13. Ochterski, J.W.; Petersson, G.A.; Montgomery, J.A., Jr. A complete basis set model chemistry. V. Extensions to six or more heavy atoms. J. Chem. Phys. 1996, 104, 2598-2619.
14. Hehre, W.J.; Radom, L.; Schleyer, P.v.R.; Pople, A.J. Ab initio Molecular Orbital Theory; Wiley-Interscience: New York, 1986; Chapter 2, pp 10-42.
15. Montgomery, J.A. Jr.; Frisch, M.J.; Ochterski, J.W.; Petersson, G.A. A complete basis set model chemistry. VI. Use of density functional geometries and frequencies. J. Chem. Phys. 1999, 110, 2822-2827.
16. Gaussian 98, Revision A.5; Frisch, M.J.; Trucks, G.W.; Schlegel, H.B.; Scuseria, G.E.; Robb, M.A.; Cheeseman, J.R.; Zakrzewski, V.G.; Montgomery, J.A., Jr.; Stratmann, R.E.; Burant, J.C.; Dapprich, S.; Millam, J.M.; Daniels, A.D.; Kudin, K.N.; Strain, M.C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G.A.; Ayala, P.Y.; Cui, Q.; Morokuma, K.; Malick, D.K.; Rabuck, A.D.; Raghavachari, K.; Foresman, J.B.; Cioslowki, J.; Ortiz, J.V.; Stefanov, B.B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R.L.; Fox, D.J.; Keith, T.; Al-Laham, M.A.; Peng, C.Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P.M.W.; Johnson, B.; Chen, W.; Wong, M.W.; Andres, J.L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E.S.; Pople, J.A. Gaussian, Inc.: Pittsburgh, PA, 1998.
17. NIST Chemistry Webbook, NIST Standard Reference Database Number 69; February 2000 Release, http:///webbook.nist.gov/chemistry.
18. IVTANTERMO, Database on Thermodynamic Properties of Individual Substances, Developed in Thermocentre of the Russian Accademy of Science. Copyright & CRC Press: New York, 1993.
19. Schulz, A.; Smith, B.J.; Radom, L. Heats of Formation of Alkali and Alkaline Earth Oxides and Hidroxides: Some Dramatic Failures of the G2 Method J. Phys. Chem. A. 1999, 103, 7522-7527.
20. Operti, L.; Tews, E.C.; MacMahon, T.J.; Freiser, B.S. Thermochemical Properties of Gas-Phase MgOH and MgO Determined by Fourier Transform Mass Spectrometry. J. Am. Chem. Soc. 1989, 111, 9152-9156.
21. Nicolaides, A.; Rauk, A.; Glukhovtsev, M.N.; Radom, L. Heats of Formation from G2, G2(MP2), and G2(MP2, SVP) Total Energies. J. Phys. Chem. 1996, 100, 17460-17464.
22. Langhoff, S.R.; Bauschlicher, C.W., Jr.; Partridge, H. Theoretial study of the diatomic alkali and alkaline-earth oxides. J. Chem. Phys. 1986, 84, 4474-4480.
23. Bauschlicher, C.W., Jr.; Partridge, H. Comment on A MCRI PS and CASSCF study of the ground-state MgO dissociation energy. Chem. Phys. Lett. 1993, 205, 479-483.