Computational Chemistry

(Steven Felgate) #1

  1. (a) Levine IN (2000) Quantum chemistry, 5th edn. Prentice Hall, Engelwood Cliffs, NJ,
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  2. Carpenter BK (1992) Acc Chem Res 25:520

  3. (a) Litovitz AE, Keresztes I, Carpenter BK (2008) J Am Chem Soc 130:12085, and
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  4. (a) Shaik SS, Schlegel HB, Wolfe S (1992) Theoretical aspects of physical organic chemis-
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    constants is given in some detail in these references: Smith DM, Nicolaides A, Golding BT,
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  5. Steinfeld JI, Francisco JS, Hase WL (1999) Chemical kinetics and dynamics. Prentice Hall,
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  6. Spartan ‘04. Wavefunction Inc., http://www.wavefun.com, 18401 Von Karman, Suite 370,
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  7. The HF method overestimates activation energies, e.g. Hehre WJ (1995) Practical strategies
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  18. Foresman JB, Frisch Æ (1996) Exploring chemistry with electronic structure methods.
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  19. Foresman JB, personal communication, October 1998

  20. Lories X, Vandooren J, Peeters D (2008) Chem Phys Lett 452:29, and references therein. The
    authors point out that “no theoretical calculation seems to reproduce that value”, and from
    high-level ab initio calculations suggest a value of 214.1 kJ mol#^1 (51.17 kcal mol#^1 )

  21. Good WD, Smith NK (1969) J Chem Eng Data 14:102

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  26. For introductions to the theory and interpretation of mass, infrared, and NMR spectra, see
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  27. Huber KP, Herzberg G (1979) Molecular spectra and molecular structure. IV. Constants of
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  28. Hehre WJ, Radom L, Schleyer PvR, Pople JA (1986) Ab initio molecular orbital theory.
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  29. E.g. “...it is unfair to compare frequencies calculated within the harmonic approximation
    with experimentally observed frequencies...”: St-Amant A In: Lipkowitz KB, Boyd DB (eds)
    (1996) Reviews in computational chemistry, vol 7. VCH, New York, chapter 2, p 235


384 5 Ab initio Calculations

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