The enthalpy of formation of 2∏ CH

Molecular Physics

Volumn 100, Issue 24, 2002, Pages 3879-3883

  Császár, Attila G ^a   Szalay, Péter G ^a   Leininger, Matthew L ^b  

^a EÖTVÖS LORÁND UNIVERSITY   (Hungary)

^b SANDIA NATIONAL LABORATORIES   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; ATOMIZATION; CALCULATIONS; COMPUTATIONAL METHODS; COMPUTER SIMULATION; ELECTRONIC STRUCTURE; ELECTRONS; ENTHALPY; PERTURBATION TECHNIQUES; POLYNOMIALS; RELATIVITY; THERMODYNAMIC STABILITY;

ATOMIC GAUSSIAN; CORE-VALENCE CORRELATION; DIAGONAL BORN-OPPENHEIMER CORRECTION; SPIN-ORBIT CORRELATION; VALENCE-ONLY TREATMENT;

FREE RADICALS;

EID: 0037147481     PISSN: 00268976     EISSN: None     Source Type: Journal    
DOI: 10.1080/0026897021000016684     Document Type: Article

References (42)

1. East, A. L. L., and Allen, W. D., 1993, J. chem. Phys., 99, 4638.
2. Ruscic, B., Feller, D., Dixon, D. A., Peterson, K. A., Harding, L. B., Asher, R. L., and Wagner, A. F., 2001, J. phys. Chem. A, 105, 1.
3. Dixon, D. A., Feller, D., and Peterson, K. A., 2001, J. chem. Phys., 115, 2576.
4. Dixon, D. A., Feller, D., and Sandrone, G., 1999, J. phys. Chem. A, 103, 4744.
5. Martin, J. M. L., and de Oliveira, G., 1999, J. chem. Phys., 111, 1843.
6. Irikura, K. K., and Frurip, D. J., 1998, Computational Thermochemistry: Prediction and Estimation of Molecular Thermodynamics (Washington, DC: American Chemical Society).
7. Feller, D., and Dixon, D. A., 2000, J. phys. Chem. A, 104, 3048.
8. Feller, D., 1996, J. comput. Chem., 17, 1571: data available at http://www.emsl.pnl.gov:2080/proj/crdb/
9. Ruscic, B., Wagner, A. F., Harding, L. B., Asher, R. L., Feller, D., Dixon, D. A., Peterson, K. A., Song, Y., Qian, X., Ng, C.-Y., Liu, J., Chen, W., and Schwenke, D. W., 2002, J. phys. Chem. A, 106, 2727.
10. Gurvich, L. V., Veyts, I. V., and Alcock, C. B., 1989, Thermodynamic Properties of Individual Substances, Vol. 1 (New York: Hemisphere).
11. Berkowitz, J., Ellison, G. B., and Gutman, D., 1994, J. phys. Chem. A, 98, 2744.
12. Cox, J. D., Wagman, D. D., and Medvedev, V. A., 1989, CODATA Key Values for Thermodynamics (New York: Hemisphere); see also http://www.codata.org/codata/databases/key1.html
13. DeMore, W. B., Sander, S. P., Golden, D. M., Hampson, R. F., Kurylo, M. J., Howard, C. J., Ravishankara, A. R., Kolb, C. E., and Molina, M. J., 1997, Chemical Kinetics and Photochemical Data for Use in Stratospheric Modeling: Evaluation No. 12, JPL Publication 97-4 (NASA and JPL).
14. Chase Jr., M. W., 1998, NIST-JANAF Thermochemical Tables, 4th Edn; J. phys. Chem. Ref. Data Monograph No. 9; NIST WebBook: http://webbook.nist.gov/
15. Kerr, J. A., and Stocker, D. W., 2000, Handbook of Chemistry and Physics, 81st Edn, edited by D. R. Lide (Boca Raton, FL: CRC Press).
16. Computational Chemistry Comparison and Benchmark Database, available at http://srdata.nist.gov/ccbdb/
17. Turányi, T., Zalotai, L., Dóbé, S., and Bérces, T., 2002, Phys. Chem. chem. Phys., 4, 2568.
18. Danielsson, M., Erman, P., Hishikawa, A., Larsson, M., Rachlew-Källne, E., and Sundström, G., 1993, J. chem. Phys., 98, 9405.
19. Helm, H., Cosby, P. C., Graff, M. M., and Moseley, J. T., 1982, Phys. Rev. A, 25, 304.
20. Herzberg, G., and Johns, J. W. C., 1969, Astrophys. J., 158, 399.
21. Allen, W. D., East, A. L. L., and Császár, A. G., 1993, Structures and Conformations of Non-Rigid Molecules, edited by J. Laane, M. Dakkouri, B. van der Veken, and H. Oberhammer (Dordrecht: Kluwer).
22. Császár, A. G., Allen, W. D., and Schaefer III, H. F., 1998, J. chem. Phys., 108, 9751.
23. Dunning Jr., T. H., 1989, J. chem. Phys., 90, 1007.
24. Wilson, A. K., van Mourik, T., and Dunning Jr., T. H., 1997, J. molec. Struct. Theochem., 388, 339.
25. The (aug)-cc-p(C)VXZ basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version 1.0, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory, which is part of the Pacific Northwest Laboratory, P.O. Box 999, Richland, Washington 99352, USA and funded by the US Department of Energy. The Pacific Northwest Laboratory is a multi-program laboratory operated by Battelle Memorial Institute for the US Department of Energy under Contract DE-AC06-76RLO 1830.
26. Purvis, G. D., and Bartlett, R. J., 1982, J. chem. Phys., 76, 1910.
27. Noga, J., and Bartlett, R. J., 1987, J. chem. Phys., 86, 7041.
28. Raghavachari, K., Trucks, G. W., Pople, J. A., and Head-Gordon, M., 1989, Chem. Phys. Lett., 157, 479.
29. Bartlett, R. J., Watts, J. D., Kucharski, S. A., and Noga, J., 1990, Chem. Phys. Lett., 165, 513.
30. Zachwieja, M., 1995, J. molec. Spectrosc., 170, 285.
31. Partridge, H., 1998, Encyclopedia for Computational Chemistry (Chichester: Wiley) p. 581.
32. Császár, A. G., Allen, W. D., Yamaguchi, Y., Schaefer III, H. F., 2000, Computational Molecular Spectroscopy, edited by P. Jensen and P. R. Bunker (Chichester: Wiley).
33. Balasubramanian, K., 1997, Relativistic Effects in Chemistry, Parts, A, B (New York: Wiley).
34. Tarczay, G., Császár, A. G., Klopper, W., and Quiney, H. M., 2001, Molec. Phys., 99, 1769 and references cited therein.
35. Handy, N. C., Yamaguchi, Y., and Schaeffer III, H. F., 1986, J. chem. Phys., 84, 4481.
36. Kutzelnigg, W., 1997, Molec. Phys., 90, 909.
37. Stanton, J. F., Gauss, J., Watts, J. D., Nooijen, M., Oliphant, N., Perera, S. A., Szalay, P. G., Lauderdale, W. J., Gwaltney, S. R., Beck, S., Balková, A., Bernhold, D. E., Baeck, K.-K., Rozyczko, P., Huber, C., and Bartlett, R. J., Aces II; the package also contains modified versions of the Molecule Gaussian integral program of J. Almlöf and P. R. Taylor, the Abacus integral derivative program written by T. U. Helgaker, H. J. Aa. Jensen, P. Jørgensen and P. R. Taylor and the Props property evaluation integral code of P. R. Taylor.
38. Crawford, T. D., Sherrill, C. D., Valeev, E. F., Fermann, J. T., Leininger, M. L., King, R. A., Brown, S. T., Janssen, C. L., Seidl, E. T., Yamaguchi, Y., Allen, W. D., Xie, Y., Vacek, G., Hamilton, T. P., Kellogg, C. B., Remington, R. B., and Schaefer III, H. F., 1999, Psi 3.0 (Watkinsville, GA: Psitech, Inc.).
39. Császár, A. G., and Leininger, M. L., 2001, J. chem. Phys., 114, 5491.
40. Moore, C. E., 1949, Atomic Energy Levels, US National Bureau of Standards Circular 467 (Washington, DC: NBS).
41. Szalay, P. G., and Nemes, L., 1999, Molec. Phys., 96, 359.
42. Parthiban, S., and Martin, J. M. L., 2001, J. chem. Phys., 114, 6014.