Computational Chemistry

(Steven Felgate) #1

  1. Jensen F (2007) Introduction to computational chemistry, 2nd edn. Wiley, Hoboken, NJ,
    pp 358–360

  2. Thomas JR, DeLeeuw BJ, Vacek G, Crawford TD, Yamaguchi Y, Schaefer HF (1993)
    J Chem Phys 99:403

  3. A tour-de-force mainly experimental study of the IR spectrum of 1,2-benzyne: Radziszewski
    JG, Hess BA, Jr., Zahradnik R (1992) J Am Chem Soc 114:52

  4. (a) Komornicki A, Jaffe RL (1979) J Chem Phys 71:2150. (b) Yamaguchi Y, Frisch M,
    Gaw J, Schaefer HF, Binkley JS (1986) J Chem Phys 84:2262. (c) Frisch M, Yamaguchi Y,
    Schaefer HF, Binkley JS (1986) J Chem Phys 84:531. (d) Amos RD (1984) Chem Phys Lett
    108:185. (e) Gready JE, Bacskay GB, Hush NS (1978) J Chem Phys 90:467

  5. Galabov BS, Dudev T (1996) Vibrational intensities. Elsevier Science, Amsterdam

  6. Magers DH, Salter EA, Bartlett RJ, Salter C, Hess BA, Jr., Schaad LJ (1988) J Am Chem Soc
    110:3435 (comments on intensities on p 3439)

  7. Galabov B, Yamaguchi Y, Remington RB, Schaefer HF (2002) J Phys Chem A 106:819

  8. For a good review of the cyclobutadiene problem, see Carpenter BK (1988) In: Liotta D (ed)
    Advances in molecular modelling. JAI Press Inc., Greenwich, CT

  9. (a) Amann A (1992) S Afr J. Chem 45:29. (b) Wooley G (1988) New Sci 120:53. (c) Wooley
    G (1978) J Am Chem Soc 100:1073

  10. Trindle C (1980) Israel J Chem 19:47

  11. Mezey PG (1993) Shape in chemistry: an introduction to molecular shape and topology.
    VCH, New York

  12. Theoretical calculation of dipole moments: Levine IN (2000) Quantum chemistry, 5th edn.
    Prentice Hall, Engelwood Cliffs, NJ, pp 399–402. (b) Measurement and application of dipole
    moments: Exner O (1975) Dipole moments in organic chemistry. Georg Thieme Publishers,
    Stuttgart

  13. McClellan AL (1963) Tables of experimental dipole moments, vol. 1. W. H. Freeman, San
    Francisco, CA, 1963; McClellan AL (1974) Tables of experimental dipole moments, vol. 2.
    Rahara Enterprises, El Cerrita, CA, 1974

  14. Bartlett RJ, Stanton JF (1994) In: Lipkowitz KB, Boyd DB (eds) Reviews in computational
    chemistry, vol 5. VCH, New York, chapter 2, p 152

  15. (a) Huzinaga S, Miyoshi E, Sekiya M (1993) J Comp Chem 14:1440. (b) Ernzerhof M,
    Marian CM, Peyerimhoff SD (1993) Chem Phys Lett 204:59

  16. Carefully defined atom charges can, it is said, be measured: Cramer CJ (2004) Essentials of
    computational chemistry, 2nd edn. Wiley, Chichester, UK, p 309

  17. The reason why an electron pair forms a covalent bond has apparently not been settled. See
    (a) Levine IN (2000) Quantum chemistry, 5th edn. Prentice Hall, Engelwood Cliffs, NJ,
    pp 362–363. (b) Backsay GB, Reimers JR, Nordholm S (1997) J Chem Ed 74:1494

  18. E.g. (a) Electron density on an atom: Wheland GW, Pauling L (1935) J Am Chem Soc
    57:2086. (b) Pi-bond order: Coulson CA (1939) Proc R Soc A169:413

  19. (a) Mulliken RS (1955) J Chem Phys 23:1833. (b) Mulliken RS (1962) J Chem Phys 36:3428.
    (c) Levine IN (2000) Quantum chemistry, 5th edn. Prentice Hall, Engelwood Cliffs, NJ,
    pp 475–478

  20. Mayer I (1983) Chem Phys Lett 97:270

  21. L€owdin P-O (1970) Adv Quant Chem 5:185

  22. Reed AE, Curtiss LA, Weinhold F (1988) Chem Rev 88:899

  23. Mayer I (1995) email to the Computational Chemistry List (CCL), 30 March 1995

  24. Some examples: (a) General survey: Bridgeman A, Cavigliasso G, Ireland LR, Rothery J
    (2001) J Chem Soc Dalton Trans 2095.(b) Ruthenium complexes: Fowe EP, Therrien B,
    Suss-Fink G, Daul C (2008) Inorg Chem 47:42. (c) Simple sulfur compounds: Mayer I,
    Revesz M (1983) Inorg Chim Acta 77:L205

  25. Cramer CJ (2004) Essentials of computational chemistry, 2nd edn. Wiley, Chichester, UK,
    pp 312–315

  26. Leach AR (2001) Molecular modelling, 2nd edn. Prentice Hall, Essex, England, pp 79–83


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