Computational Chemistry

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


6. 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


7. 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


8. (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


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


10. 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


11. (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


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


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


14. 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


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


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


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


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


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


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


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


22. 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.”


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


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


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


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


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


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


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


30. (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


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


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


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

380 5 Ab initio Calculations