Computational Chemistry

(Steven Felgate) #1

  1. (a) Carpenter BK (1992) Acc Chem Res 25:520. (b) Carpenter BK (1997) Am Sci March–
    April:138. (c) Carpenter BK (1998) Angew Chem Int Ed 37:3341. (d) Reyes MB,
    Carpenter BK (2000) J Am Chem Soc 122:10163. (e) Reyes MB, Lobkovsky EB, Carpenter
    BK (2002) J Am Chem Soc 124:641. (f) Nummela J, Carpenter BK (2002) J Am Chem Soc
    124:8512. (g) Carpenter BK (2003) J Phys Org Chem 16:858. (h) Litovitz AE, Keresztes I,
    Carpenter BK (2008) J Am Chem Soc 130:12085

  2. Born M, Oppenheimer JR (1927) Ann Phys 84:457

  3. A standard molecular surface, corresponding to the size as determined experimentally (e.g. by
    X-ray diffraction) encloses about 98 per cent of the electron density. See e.g. Bader RFW,
    Carroll MT, Cheeseman MT, Chang, C (1987) J Am Chem Soc 109:7968

  4. (a) For some rarefied but interesting ideas about molecular shape see Mezey PG (1993) Shape
    in chemistry. VCH, New York. (b) An antimatter molecule lacking definite shape: Surko CM
    (2007) Nature 449:153. (c) The Cl + H 2 reaction: Foreword: Bowman JL (2008) Science
    319:40; Garand E, Zhou J, Manolopoulos DE, Alexander MH, Neumark DM (2008) Science
    319:72; Erratum 320:612. (d) Baer M (2006) Beyond Born–Haber. Wiley, Hoboken, NJ

  5. Zhang XK, Parnis JM, Lewars EG, March RE (1997) Can J Chem 75:276

  6. See e.g. Cramer C (2004) Essentials of computational chemistry, 2nd edn. Wiley, Chichester,
    UK, Section 2.4.1

  7. Hehre WJ (1995) Practical strategies for electronic structure calculations. Wavefunction Inc.,
    Irvine, CA, p 9

  8. Levine IN (2000) Quantum chemistry, 5th edn. Prentice Hall, Upper Saddle River, NJ, p 65

  9. Scott AP, Radom L (1996) J Phys Chem 100:16502

  10. Foresman JB, Frisch Æ (1996) Exploring chemistry with electronic structure methods, 2nd
    edn. Gaussian Inc., Pittsburgh, PA, pp 173–211

  11. Atkins P (1998) Physical chemistry, 6th edn. Freeman, New York, chapter 15

  12. Levine IN (2000) Quantum chemistry, 5th edn. Prentice Hall, Upper Saddle River, NJ,
    chapter 12


Added in press:



  1. Kraka E, Cremer D (2010) Review of computational approaches to the potential energy
    surface and some new twists, the unified reaction valley approach URVA. Acc Chem Res
    43:591–601


References 41

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