Theoretical and experimental investigation of the thermochemistry of CrO2(OH)2(g)

Journal of Physical Chemistry A

Volumn 111, Issue 10, 2007, Pages 1971-1980

  Opila, Elizabeth J ^a   Myers, Dwight L ^b   Jacobson, Nathan S ^a   Nielsen, Ida M B ^c   Johnson, Dereck F ^a   Olminsky, Jami K ^a   Allendor, Mark D ^c  

^a NASA GLENN RESEARCH CENTER   (United States)

^b EAST CENTRAL UNIVERSITY   (United States)

^c SANDIA NATIONAL LABORATORIES   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EQUILIBRIUM PRESSURE; THERMODYNAMIC FUNCTIONS; VOLATILE SPECIES;

ATOMIC EMISSION SPECTROSCOPY; DENSITY FUNCTIONAL THEORY; INDUCTIVELY COUPLED PLASMA; PERTURBATION TECHNIQUES; PHASE EQUILIBRIA; PRESSURE MEASUREMENT; THERMODYNAMIC PROPERTIES;

CHROMIUM COMPOUNDS;

EID: 34047204694     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0647380     Document Type: Article

References (45)

1. Ebbinghaus, B. B. Combust. Flame 1993, 93, 119.
2. Hilpert, K.; Das, D.; Miller, M.; Peck, D. H.; Weiss, R. J. Electrochem. Soc. 1996, 143, 3642.
3. Fergus, J. Mater. Sci. Eng., A 2005, 397, 271.
4. O'Leary, J.; Kunz, R.; von Alten, T. Environ. Prog. 2004, 23, 194.
5. Asteman, H.; Svensson, J.-E.; Johansson, L.-G.; Norell, M. Ox. Met. 1999, 52, 95.
6. Yamauchi, A.; Kurokawa, K.; Takahashi, H. Ox. Met. 2003, 59 (5/6), 517.
7. Bailey, J. J. Electrochem. Soc. 1997, 144, 3568.
8. Espelid, Ø.; Børve, K. J.; Jensen, V. R. J. Phys. Chem. A 1998, 102, 10414.
9. Caplan, D.; Cohen, M. J. Electrochem. Soc. 1961, 108, 438.
10. Grimley, R. T.; Burns, R. P.; Inghram, M. G. J. Chem. Phys. 1961, 34, 664.
11. Graham, H. C.; Davis, H. H. J. Am. Ceram. Soc. 1971, 54, 89.
12. Kim, Y.-W.; Belton, G. R. Met. Trans. 1974, 5, 1811.
13. Fryburg, G. C.; Miller, R. A.; Kohl, F. J.; Stearns, C. A. J. Electrochem. Soc. 1977, 124, 1738.
14. Farber, M.; Srivastava, R. D. Combust. Flame 1973, 20, 43.
15. Glemser, O.; Müller, A. Z. Anorg. Allg. Chem. 1964, 334, 150.
16. IVTANTHERMO for Windows, version 3.0, 1992-2003.
17. Gorokhov, L. N. Personal communication, 2005.
18. Gindorf, C.; Singheiser, L.; Hilpert, K. J. Phys. Chem. Solids 2005, 66, 384.
19. Gindorf, C.; Hilpert, K.; Singheiser, L. Solid Oxide Fuel Cells VII (SOFC VII); The Electrochemical Society Proceedings Series, PV2001-16.; Electrochemical Society: Pennington, NJ, 2001; p 793.
20. Kurokawa, H.; Jacobson, C. P.; DeJonghe, L. C.; Visco, S. J.; Chromium vaporization of uncoated and of coated iron chromium alloys at 1073 K, unpublished work.
21. JANAF Thermochemical Tables, 3rd ed.; J. Phys. Chem. Ref. Data 1985, 14 (Suppl. 1).
22. Frisch, M. J.; Pople, J. A.; Binkley, J. S. J. Chem. Phys. 1984, 80, 3265.
23. Wachters, A. J. H. J. Chem. Phys. 1970, 52, 1033.
24. Hay, P. J. J. Chem. Phys. 1977, 66, 4377.
25. Comment: For Cr, the 6-311++G(d,p) set is the Wachters-Hay all electron basis using the scaling factors of Raghavachari and Trucks.
26. Bauschlicher, C. W. Theor. Chim. Acta 1995, 92, 183.
27. Basislib: obtained from the Extensible Computational Chemistry Environment Basis Set Database, version 1/02/02; Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory, Pacific Northwest Laboratory, P.O. Box 999, Richland, Washington 99352. Funded by the U.S. Department of Energy. Contact David Feller or Karen Schuchardt for further information.
28. Dunning, T. H., Jr.; J. Chem. Phys. 1989, 90, 1007.
29. Kendall, R. A.; Dunning, T. H., Jr.; Harrison, R. J. J. Chem. Phys. 1992, 96, 6796.
30. Douglas, M.; Kroll, N. M. Ann. Phys. 1974, 82, 89.
31. Hess, B. A. Phys. Rev. A 1985, 32, 756.
32. Hess, B. A. Phys. Rev. A 1986, 33, 3742.
33. Jansen, G.; Hess, B. A. Phys. Rev. A 1989, 39, 6016.
34. de Jong, W. A.; Harrison, R. J.; Dixon, D. A. J. Chem. Phys. 2001, 114, 49.
35. McQuarrie, D. A. Statistical Mechanics; Harper & Row: New York, 1976.
36. Pitzer, K. S.; Gwinn, W. D. J. Chem. Phys. 1942, 10, 428.
37. Straatsma, T. P.; Aprà, E.; Windus, T. L.; Bylaska, E. J.; de Jong, W.; Hirata, S.; Valiev, M.; Hackler, M.; Pollack, L.; Harrison, R.; Dupuis, M.; Smith, D. M. A; Nieplocha, J.; Tipparaju, V.; Krishnan, M.; Auer, A. A.; Brown, E.; Cisneros, G.; Fann, G.; Früchtl, H.; Garza, J.; Hirao, K.; Kendall, R.; Nichols, J.; Tsemekhman, K.; Wolinski, K.; Anchell, J.; Bernholdt, D.; Borowski, P.; Clark, T.; Clerc, D.; Dachsel, H.; Deegan, M.; Dyall, K.; Elwood, D.; Glendening, E.; Gutowski, M.; Hess, A.; Jaffe, J.; Johnson, B.; Ju, J.; Kobayashi, R.; Kutteh, R.; Lin, Z.; Littlefield, R.; Long, X.; Meng, B.; Nakajima, T.; Niu, S.; Rosing, M.; Sandrone, G.; Stave, M.; Taylor, H.; Thomas, G.; van Lenthe, J.; Wong, A.; Zhang, Z.; NWChem, A Computational Chemistry Package for Parallel Computers Version 4.6 (2004), Pacific Northwest National Laboratory, Richland, Washington, 99352-0999. High Performance Computational Chemistry: an Overview of NWChem a Distributed Parallel Application, Kendall, R. A.; Aprà, E.; Bernholdt, D. E.; Bylaska, E. J.; Dupuis, M.; Fann, G. I.; Harrison, R. J.; Ju, J.; Nichols, J. A.; Nieplocha, J.; Straatsma, T. P.; Windus, T. L.; Wong, A. T. Comput. Phys. Commun. 2000, 128, 260.
38. Janssen, C. L.; Nielsen, I. B.; Leininger, M. L.; Valeev, E. F.; Seidl, E. T. The Massively Parallel Quantum Chemistry Program (MPQC), version 2.3.0-alpha; Sandia National Laboratories, Livermore, CA, 2004.
39. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 03, revision A.I; Gaussian, Inc.: Wallingford, CT, 2004.
40. Merten, U.; Bell, W. E. The Transpiration Method. In The Characterization of High Temperature Vapors; Margrave, J. L., Ed.; John Wiley & Sons, Inc.: NY, 1967; p 91.
41. http://barometer.grc.nasa.gov/cgi-bin/barometer.cgi.
42. Daintith, J. The Oxford Paperback Reference Dictionary of Chemistry, 3rd ed.; Oxford University Press: NY, 1996; p 117.
43. Jacobson, N. S.; Opila, E. J.; Myers, D. L.; Copland, E. H. J. Chem. Thermodyn. 2005, 37, 1130.
44. Stull, D. R.; Prophet, H. The Calculation of Thermodynamic Properties of Materials over Wide Temperature Ranges. In The Characterization of High Temperature Vapors; Margrave, J. L., Ed.; John Wiley & Sons, Inc.: NY, 1967; p 404.
45. Young, D. J.; Pint, B. A. Ox. Met. 2006, 66, 137.