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Quantum-Chemical Methods for Accurate Theoretical Thermochemistry

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Quantum-Mechanical Prediction of Thermochemical Data

Part of the book series: Understanding Chemical Reactivity ((UCRE,volume 22))

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References

  1. K. K. Irikura and D. J. Frurip (Eds.) Computational Thermochemistry, ACS Symp. Series 677, Washington D.C. (1998).

    Google Scholar 

  2. S. R. Langhoff (Ed.) Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy, Kluwer Academic Publishers, Dordrecht (1995).

    Google Scholar 

  3. D. R. Yarkony (Ed.) Modern Electronic Structure Theory, Parts I and II. World Scientific, Singapore (1995).

    Google Scholar 

  4. C. W. Bauschlicher, Jr. and S. R. Langhoff, Science 254, 394 (1991).

    CAS  Google Scholar 

  5. R. S. Grev, C. L. Janssen, and H. F. Schaefer, III, J. Chem. Phys. 197, 8389 (1992).

    Google Scholar 

  6. J. A. Montgomery, Jr., J. W. Ochterski, and G. A. Petersson, J. Chem. Phys. 101, 5900 (1994).

    Article  CAS  Google Scholar 

  7. K. A. Peterson and T. H. Dunning, Jr., J. Chem. Phys. 106, 4119 (1997).

    Article  CAS  Google Scholar 

  8. D. Feller and K. A. Peterson, J. Chem. Phys. 108, 154 (1998).

    Article  CAS  Google Scholar 

  9. J. M. L. Martin and G. de Oliveira, J. Chem. Phys. 111, 1843 (1999).

    CAS  Google Scholar 

  10. P. L. Fast, M. L. Sanchez, and D. G. Truhlar, J. Chem. Phys. 111, 2921 (1999).

    Article  CAS  Google Scholar 

  11. K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989).

    Article  CAS  Google Scholar 

  12. J. A. Pople, M. Head-Gordon, and K. Raghavachari, J. Chem. Phys. 87, 5968 (1987).

    Article  CAS  Google Scholar 

  13. R. Krishnan, M. J. Frisch, and J. A. Pople, J. Chem. Phys. 72, 4244 (1980).

    CAS  Google Scholar 

  14. For recent reviews see: L. A. Curtiss and K. Raghavachari, in Computational Thermochemistry, K. K. Irikura and D. J. Frurip (eds.), ACS Symposium Series 677, American Chemical Society, Washington D. C. (1998), pp. 176–197; L. A. Curtiss and K. Raghavachari, in Encyclopedia of Computational Chemistry, P. v. R. Schleyer (Ed.), John Wiley, New York (1998).

    Google Scholar 

  15. J. A. Pople, M. Head-Gordon, D. J. Fox, K. Raghavachari, and L. A. Curtiss, J. Chem. Phys. 90, 5622 (1989).

    CAS  Google Scholar 

  16. L. A. Curtiss, C. Jones, G. W. Trucks, K. Raghavachari, and J. A. Pople, J. Chem. Phys. 93, 2537 (1990).

    CAS  Google Scholar 

  17. L. A. Curtiss, K. Raghavachari, G.W. Trucks, and J.A. Pople, J. Chem. Phys. 94, 7221 (1991).

    Article  CAS  Google Scholar 

  18. L. A. Curtiss, K. Raghavachari, and J.A. Pople, J. Chem. Phys. 98, 1293 (1993).

    Article  CAS  Google Scholar 

  19. L. A. Curtiss, J. E. Carpenter, K. Raghavachari, and J. A. Pople, J. Chem. Phys. 96, 9030 (1992).

    CAS  Google Scholar 

  20. L. A. Curtiss, K. Raghavachari, and J. A. Pople, J. Chem. Phys. 103, 4192 (1995).

    CAS  Google Scholar 

  21. L. A. Curtiss, K. Raghavachari, P. C. Redfern, V. Rassolov, and J. A. Pople, J. Chem. Phys. 109, 7764 (1998).

    CAS  Google Scholar 

  22. L. A. Curtiss, P. C. Redfern, K. Raghavachari, and J. A. Pople, Chem. Phys. Lett. 313, 600 (1999).

    Article  CAS  Google Scholar 

  23. L. A. Curtiss, P. C. Redfern, K. Raghavachari, V. Rassolov, and J. A. Pople, J. Chem. Phys. 110, 4703 (1999).

    Article  CAS  Google Scholar 

  24. L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J.A. Pople, J. Chem. Phys. 106, 1063 (1997).

    CAS  Google Scholar 

  25. L. A. Curtiss, P. C. Redfern, K. Raghavachari, and J.A. Pople, J. Chem. Phys. 109, 42 (1998).

    CAS  Google Scholar 

  26. L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, J. Chem. Phys. 112, 7374 (2000).

    CAS  Google Scholar 

  27. A. G. Baboul, L. A. Curtiss, P. C. Redfern, and K. Raghavachari, J. Chem. Phys. 110, 7650 (1999).

    Article  CAS  Google Scholar 

  28. L. A. Curtiss, K. Raghavachari, P. C. Redfern, A. G. Baboul, and J. A. Pople, Chem. Phys. Lett. 314, 101 (1999).

    Article  CAS  Google Scholar 

  29. L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, J. Chem. Phys. 112, 1125 (2000).

    CAS  Google Scholar 

  30. L. A. Curtiss, P. C. Redfern, K. Raghavachari, and J.A. Pople, J. Chem. Phys. 114, 108 (2001).

    CAS  Google Scholar 

  31. G. A. Petersson in Computational Thermochemistry, K. K. Irikura and D. J. Frurip, (eds.), ACS Symp. Ser. 677 176–196 (1998).

    Google Scholar 

  32. M. S. Gordon and D. G. Truhlar, J. Am. Chem. Soc. 108, 5412 (1986).

    CAS  Google Scholar 

  33. P. E. M. Siegbahn, R. A. M. Blomberg, and M. Svensson, Chem. Phys. Lett. 223, 35 (1994).

    Article  CAS  Google Scholar 

  34. P. L. Fast, J. C. Corchado, M. L. Sanchez, and D. G. Truhlar, J. Phys. Chem. A 103, 5129 (1999).

    Google Scholar 

  35. P. L. Fast, M. L. Sanchez, J. C. Corchado, and D. G. Truhlar, J. Chem. Phys. 110, 11679 (1999).

    Article  CAS  Google Scholar 

  36. P. L. Fast, M. L. Sanchez, and D. G. Truhlar, Chem. Phys. Lett. 306, 407 (1999).

    Article  CAS  Google Scholar 

  37. J. B. Pedley, R. D. Naylor, and S. P. Kirby, Thermochemical Data of Organic Compounds, Second Edition, Chapman and Hall, New York (1986).

    Google Scholar 

  38. M. W. Chase, Jr., C. A. Davies, J. R. Downey, Jr., D. J. Frurip, R. A. Mc-Donald, A. N. Syverud, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985). JANAF Thermochemical Tables Third Edition.

    Google Scholar 

  39. S. G. Lias, J. E. Bartmess, J. F. Liebman, J. L. Holmes, R. D. Levin, and W. G. Mallard, J. Phys. Chem. Ref. Data 17, Suppl. 1 (1988). Gas-Phase Ion and Neutral Thermochemistry.

    Google Scholar 

  40. R. L. Asher, E. H. Appelman, and B. Ruscic, J. Chem. Phys. 105, 9781 (1996).

    Article  CAS  Google Scholar 

  41. G. A. Petersson, D. K. Malick, W. G. Wilson, J. W. Ochterski, J. A. Montgomery, Jr., and M. J. Frisch, J. Chem. Phys. 109, 10570 (1999).

    Google Scholar 

  42. B. Ruscic, J. V. Michael, P. C. Redfern, L. A. Curtiss, and K. Raghavachari, J. Phys. Chem. A 102, 10889 (1998).

    Article  CAS  Google Scholar 

  43. J. M. L. Martin and P. R. Taylor, J. Phys. Chem. 103, 4427 (1999).

    CAS  Google Scholar 

  44. D. Feller and D. A. Dixon, J. Phys. Chem. 103, 6413 (1999).

    CAS  Google Scholar 

  45. C. W. Bauschlicher, P. R. Taylor, and J. M. L. Martin, J. Phys. Chem. A 103, 7715 (1999).

    CAS  Google Scholar 

  46. L. A. Curtiss, K. Raghavachari, P. C. Redfern, G. S. Kedziora, and J.A. Pople, J. Phys. Chem. 105, 227 (2001).

    CAS  Google Scholar 

  47. W. J. Hehre, L. Radom, J. A. Pople, P. v. R. Schleyer, Ab Initio Molecular Orbital Theory, John Wiley, New York (1987).

    Google Scholar 

  48. J. A. Pople, H. B. Schlegel, R. Krishnan, D. J. Defrees, J. S. Binkley, M. J. Frisch, R. A. Whiteside, R. F. Hout, and W. J. Hehre, Int. J. Quantum Chem. Symp. 15, 269 (1981).

    CAS  Google Scholar 

  49. C. Moore, Natl. Bur. Stand. (U.S.), Circ 467 (1952).

    Google Scholar 

  50. J.-P. Blaudeau (private communication). For more information on the methods used to calculate the spin-orbit quantities see J.-P. Blaudeau and L. A. Curtiss, Int. J. Quant. Chem. 60, 943 (1997).

    Google Scholar 

  51. G. N. Lewis and M. Randall, Thermodynamics, 2nd Edition, revised by K. S. Pitzer and L. Brewer, McGraw-Hill, New York (1961).

    Google Scholar 

  52. M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr., 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. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon, E. S. Replogle, and J. A. Pople, Gaussian 98, Gaussian, Inc. Pittsburgh, PA, 1998.

    Google Scholar 

  53. L. A. Curtiss, P. C. Redfern, V. Rassolov, G. Kedziora, and J. A. Pople, J. Chem. Phys., in press.

    Google Scholar 

  54. L. A. Curtiss, M. P. McGrath, J.-P. Blaudeau, N. E. Davis, and R. Binning, J. Chem. Phys. 103, 6104 (1995).

    CAS  Google Scholar 

  55. J.-P. Blaudeau, M. P. McGrath, L. A. Curtiss, and L. Radom, J. Chem. Phys. 107, 5016 (1997).

    Article  CAS  Google Scholar 

  56. P. C. Redfern, L. A. Curtiss, and J.-P. Blaudeau, J. Phys. Chem. 101, 8701 (1997).

    CAS  Google Scholar 

  57. A. P. Scott and L. Radom, J. Phys. Chem. 100, 16502 (1996).

    CAS  Google Scholar 

  58. K. A. Peterson, D. E. Woon, and T. H. Dunning Jr, J. Chem. Phys. 100, 7410 (1994).

    Article  CAS  Google Scholar 

  59. J. C. Slater, The Self-Consistent Field for Molecules and Solids: Quantum Theory of Molecules and Solids Vol. 4, McGraw-Hill, New York (1974).

    Google Scholar 

  60. S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980).

    Article  CAS  Google Scholar 

  61. A. D. Becke, Phys. Rev. A 38, 3098 (1988).

    Google Scholar 

  62. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).

    Google Scholar 

  63. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).

    CAS  Google Scholar 

  64. P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994).

    Article  CAS  Google Scholar 

  65. P. C. Redfern, P. Zapol, L. A. Curtiss, and K. Raghavachari, J. Phys. Chem. A 104, 5850 (2000).

    Google Scholar 

  66. K. Raghavachari, B. B. Stefanov, and L. A. Curtiss, J. Chem. Phys. 106, 6764 (1997).

    Article  CAS  Google Scholar 

  67. K. Raghavachari, B. B. Stefanov, and L. A. Curtiss, Mol. Phys. 91, 555 (1997).

    CAS  Google Scholar 

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Author information

Authors and Affiliations

  1. Electronic and Photonic Materials Physics Research, Agere Systems, Murray Hill, NJ, 07974, USA

    Krishnan Raghavachari

  2. Materials Science and Chemistry Divisions, Argonne National Laboratory, Argonne, IL, 60439, USA

    Larry A. Curtiss

Authors
  1. Krishnan Raghavachari
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  2. Larry A. Curtiss
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Editor information

Editors and Affiliations

  1. Florida State University, Tallahassee, Florida, USA

    Jerzy Cioslowski

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© 2001 Kluwer Academic Publishers

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Raghavachari, K., Curtiss, L.A. (2001). Quantum-Chemical Methods for Accurate Theoretical Thermochemistry. In: Cioslowski, J. (eds) Quantum-Mechanical Prediction of Thermochemical Data. Understanding Chemical Reactivity, vol 22. Springer, Dordrecht. https://doi.org/10.1007/0-306-47632-0_3

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  • DOI: https://doi.org/10.1007/0-306-47632-0_3

  • Publisher Name: Springer, Dordrecht

  • Print ISBN: 978-0-7923-7077-2

  • Online ISBN: 978-0-306-47632-7

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