Theoretica chimica acta

, Volume 88, Issue 5, pp 375–381 | Cite as

Optimal group symmetric localized molecular orbitals

  • Taijin Zhou
  • Aimin Liu
Article
Received:
Accepted:

Summary

The concept and generating method of optimum group symmetric localized molecular orbitals (OSLMOs) are proposed. The OSLMOs have strong points of orthogonality, equivalence and symmetry, and they are simultaneously as close to the classical VB structure as possible. By using the OSLMOs as one-electron orbitals the multiconfigurational correlation calculations are reduced. The scheme is also a valuable popularization and development to hybridization theory.

Key words

Group symmetric localized orbital Valence bond structure Multiconfigurational correlation Hybridization theory Full optimized reaction space Optimization of orbitals 
This is a preview of subscription content, log in to check access.

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

References

  1. 1.
    Foster JM, Boys SF (1960) Rev Mod Phys 32:300; Boys SF (1966) in: Lowdin PO (ed) Quantum theory of atoms, Molecules and solid state. Academic Press, New York, p 253Google Scholar
  2. 2.
    Edmiston C, Ruedenberg K (1963) Rev Mod Phys 35:457Google Scholar
  3. 3 (a).
    Faster JP, Weinhold F (1980) J Am Chem Soc 102:7211;Google Scholar
  4. 3 (b).
    Reed AE, Weinhold F (1983) J Chem Phys 78:4066;Google Scholar
  5. 3 (c).
    Reed AE, Weinhold F (1985) J Chem Phys 83:1736Google Scholar
  6. 4.
    Zbou T (1991) J Mol Struct. (THEOCHEM) 236:53Google Scholar
  7. 5.
    Zhou T (1991) J Mol Struct. (THEOCHEM) 236:65Google Scholar
  8. 6.
    Zhou T (1993) J Comput Chem 14:549Google Scholar
  9. 7.
    Ruedenberg K, Cheung LM, Elbert ST (1979) Int J Quantum Chem 16:1069Google Scholar
  10. 8.
    Camp RN, King HF (1982) J Chem Phys 77:3056Google Scholar
  11. 9. (a)
    Ruedenberg K, Schmidt MW, Gilbert MM, Elbert ST (1982) Chem Phys 71:41;Google Scholar
  12. 9. (b)
    Ruedenberg K, Schmidt MW, Gilbert MW (1982) Chem Phys 71:51;Google Scholar
  13. 9. (c)
    Ruedenberg K, Schmidt MW, Gilbert MM, Elbert ST (1982) Chem Phys 71:65Google Scholar
  14. 10.
    Cioslowski J (1991) Int J Quantum Chem 39:681Google Scholar
  15. 11. (a)
    McWeeny R (1988) Int J Quantum Chem 34:25;Google Scholar
  16. 11. (b)
    McWeeny R (1988) Theor Chim Acta 73:115Google Scholar

Copyright information

© Springer-Verlag 1994

Authors and Affiliations

  • Taijin Zhou
    • 1
  • Aimin Liu
    • 1
  1. 1.Department of ChemistryXiamen UniversityXiamenPeople's Republic of China

Personalised recommendations