Computational Chemistry

(Steven Felgate) #1

  1. VCH, New York, chapter 7. (f) Vinter JL, Gardner M (1994) Molecular modelling and
    drug design. Macmillan, London

  2. Bartlett RJ, Stanton JF (1994) In: Lipkowitz KB, Boyd DB (eds) Reviews in computational
    chemistry, vol 5. VCH, New York, 1994, chapter 2, p 106

  3. Burkert U, Allinger NL (1982) Molecular mechanics, ACS Monograph 177. American
    Chemical Society, Washington, D.C., pp 6–10. See also Ma B, Lii J-H, Schaefer HF,
    Allinger NL (1996) J Phys Chem 100:8763; Ma M, Lii J-H, Chen K, Allinger NL (1997)
    J Am Chem Soc 119:2570

  4. (a) Domenicano A, Hargittai I (eds) (1992) Accurate molecular structures. Oxford University
    Press, New York. (b) A “wake-up call”: Box VGS (2002) Chem. Eng. News, Feb. 18, p 6

  5. Peterson GA (1998) In: Irikura KK, Frurip DJ (eds) Computational thermochemistry.
    American Chemical Society, Washington, D.C., chapter 13

  6. Hehre WJ, Radom L, Schleyer PvR, Pople JA (1986) Ab initio molecular orbital theory.
    Wiley, New York, pp 133–226; note the summary on p 226

  7. (a) Engelke R (1992) J Phys Chem 96:10789 (HF/4–31G, HF/4–31G, MP2/6–31G). (b)
    For references to various calculations see: Lewars E (2008) Modeling marvels. Springer,
    Amsterdam, pp 151–155

  8. Foresman JB, Frisch Æ (1996) Exploring chemistry with electronic structure methods.
    Gaussian Inc., Pittsburgh, PA, p 118

  9. Foresman JB, Frisch Æ (1996) Exploring chemistry with electronic structure methods.
    Gaussian Inc., Pittsburgh, PA, p 118 (ozone) and p 128 (FOOF)

  10. Foresman JB, Frisch Æ (1996) Exploring chemistry with electronic structure methods.
    Gaussian Inc., Pittsburgh, PA, p 36; other calculations on ozone are on pp. 118, 137, and 159

  11. Kraka E, He Y (2001) J Phys Chem A 105:3269

  12. Maciel GS, Bitencourt ACP, Ragni M, Aquilanti V (2007) J Phys Chem A 111:12604

  13. Ju X-H, Wang Z-Y, Yan X-F, Xiao H-M (2007) J Mol Struct (Theochem) 804:95

  14. Grein F (2009) J Chem Phys 130:124118

  15. Denis PA (2004) Chem Phys Lett 395:12

  16. Ljubic ́I, Sabljic ́A (2004) Chem Phys Lett 385:214

  17. Pakiari AH, Nazari F (2003) J Mol Struct (Theochem) 640:109, and references therein

  18. For thermochemical calculations, at least, fluoroorganics present special problems, e.g. Bond
    D (2007) J Org Chem 72:7313, and references therein; note p. 7322: “Difficulties in
    obtaining consistent and accurate data are found even with the simplest of the organofluoro
    compounds, fluoromethane.”

  19. Fluoroethers: Good DA, Francisco JS (1998) J Phys Chem A 102:1854

  20. Atkins P (2007) Four laws that drive the universe. Oxford University Press, Oxford

  21. Clausius R (1867) The mechanical theory of heat. English translation, Hirst T (ed). John Van
    Voorst, London

  22. Ochterski JW (2000) Thermochemistry in Gaussian. http://www.gaussian.com/g_whitepap/
    thermo.htm

  23. von Nagy-Felsobuki EI (1990) J Phys Chem 94:8041

  24. Howard IK (2002) J Chem Edn 79:697

  25. Polyrate: (1998 August 28, accessed 2010 August 11) http://lqtc.fcien.edu.uy/cursos/Ct2/
    polydoc80.pdf

  26. (a) See e.g. Deng W-Q, Han K-L, Zhan J-P, He G.-Z (1988) Chem Phys 288:33. (b)
    Computer simulations of bimolecular reactions: Hase WL (1994) Science 266:998. (c)
    Non-RRKM unimolecular reactions: Lourderaj U, Hase WL (2009) J Phys Chem A
    113:2236

  27. Cramer CJ (2004) Essentials of computational chemistry, 2nd edn. Wiley, Chichester, UK,
    p 528

  28. Schroeder DV (2000) An introduction to thermal physics. Addison Wesley, New York

  29. Coulson CA (1961) Valence, 2nd edn. Oxford University Press, London, p 91


380 5 Ab initio Calculations

Free download pdf