an account of the “tension” between the MO approach of Mulliken and the valence bond
approach of Pauling see Simo ̃es A, Gavroglu K (1997) In: Calais J-L, Kryachko E (eds)
Conceptual perspectives in quantum chemistry. Kluwer, London- Pauling L (1928) Chem Rev 5:173
- Lennard-Jones JE (1929) Trans Faraday Soc 25:668
- Coulson CA, Fischer I (1949) Philos Mag 40:386
- The simple H€uckel method and its atomic orbital and molecular orbital background are treated
in considerable depth in Zimmerman HE (1975) Quantum mechanics for organic chemists.
Academic Press, New York, pp 52–53 - As Dewar points out in ref. [30a], this derivation is not really satisfactory. A rigorous approach
is a simplified version of the derivation of the Hartree–Fock equations (Chapter 5, Section
5.2.3). It starts with the total molecular wavefunction expressed as a determinant, writes the
energy in terms of this wavefunction and the Hamiltonian and finds the condition for
minimum energy subject to the molecular orbitals being orthonormal (cf. orthogonal matrices,
Section 4.3.3). The procedure is explained in some detail in Chapter 5, Section 5.2.3) - Rogers DW (1990) Computational chemistry using the PC. VCH, New York, pp 92–94
- Woodward RB, Hoffmann R (1970) The conservation of orbital symmetry. Verlag Chemie,
Weinheim, Germany - (a) For a nice review of the cyclobutadiene problem see Carpenter BK (1988) Advances in
molecular modelling. JAI Press, Greenwich, CT. (b) Calculations on the degenerate intercon-
version of the rectangular geometries: Santo-Garcı ́a JC, Pe ́rez-Jime ́nez AJ, Moscardo ́F
(2000) Chem Phys Lett 317:245 - (a) Strictly speaking, cyclobutadiene exhibits a pseudo-Jahn–Teller effect: Kohn DW, Chen P
(1993) J Am Chem Soc 115:2844. (b) For “A beautiful example of the Jahn–Teller effect”
(MnF 3 ) see Hargittai M (1997) J Am Chem Soc 119:9042. (c) Review: Miller TA (1994)
Angew Chem Int Ed 33:962 - Frost AA, Musulin B (1953) J Chem Phys 21:572
- Doering WE, Knox LH (1954) J Am Chem Soc 76:3203
- Matito E, Feixas F, Sola`M (2007) J Mol Struct (Theochem) 811:3
- Dewar MJS (1969) The molecular orbital theory of organic chemistry. McGraw-Hill,
New York, pp 95–98 - Dewar MJS (1969) The molecular orbital theory of organic chemistry. McGraw-Hill,
New York, pp 236–241 - Minkin VI, Glukhovtsev MN, Simkin B Ya (1994) Aromaticity and antiaromaticity:
electronic and structural aspects. Wiley, New York, pp 157–161. (b) Krogh-Jespersen K,
Schleyer PvR, Pople JA, Cremer D (1978) J Am Chem Soc 100:4301. (c) The cyclobutadiene
dianion, another potentially aromatic system, has been prepared: Ishii K, Kobayashi N,
Matsuo T, Tanaka M, Sekiguchi A (2001) J Am Chem Soc 123:5356 - Zilberg S, Haas Y (1998) J Phys Chem A 102:10843, 10851
- The most rigorous approach to assigning electron density to atoms and bonds within mole-
cules is the atoms-in molecules (AIM) method of Bader and coworkers: Bader RFW (1990)
Atoms in molecules. Clarendon Press, Oxford - Various approaches to defining bond order and atom charges are discussed in Jensen F (2007)
Introduction to computational chemistry, 2nd edn, Wiley, Chicester, UK, Chapter 9. - Minkin VI, Glukhovtsev MN, Ya Simkin B (1994) Aromaticity and antiaromaticity: elec-
tronic and structural aspects. Wiley, New York, pp 177–180 - Heintz H, Suter UW, Leontidas E (2001) J Am Chem Soc 123:11229
- Estrada E (2003) J Phys Chem A 107:7482
- For leading references see: (a) Hess BA, Schaad LJ (1974) J Chem Educ 51:640. (b) Hess BA,
Schaad LJ (1980) Pure Appl Chem 52:1471 - A detailed treatment: Streitweiser A (1961) Molecular orbital theory for organic chemists.
Wiley, New York, chapters 4 and 5
170 4 Introduction to Quantum Mechanics in Computational Chemistry