Theoretica chimica acta

, Volume 72, Issue 5–6, pp 373–378 | Cite as

Treatment of anions in SINDO1

  • Rüdiger Iffert
  • Karl Jug


The SINDO1 method is modified to include the calculation of molecular anions. Two versions of modifications are presented which are based on charge dependent orbital exponents. Calculated heats of formation and electron affinities are much improved compared to the standard version with fixed orbital exponents.

Key words

Molecular anions Charge dependent exponents 


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  1. 1.
    Nanda DN, Jug K (1980) Theor Chim Acta 57:95Google Scholar
  2. 2.
    Jug K, Nanda DN (1980) Theor Chim Acta 57:107, 131Google Scholar
  3. 3.
    Bingham RC, Dewar MJS, Lo DH (1975) J Am Chem Soc 97:1285, 1294, 1302, 1307; Dewar MJS, Lo DH, Ramsden CH (1975) J Am Chem Soc 97:1311Google Scholar
  4. 4.
    Dewar MJS, Thiel W (1977) J Am Chem Soc 99:4899, 4907Google Scholar
  5. 5.
    Jug K, Dwivedi CPD (1981) Theor Chim Acta 59:357; Jug K, Dwivedi CPD (1981) Theor Chim Acta 60:73; Jug K, Müller PL (1981) Theor Chim Acta 59:365; Jug K, Iffert R (1982) Theor Chim Acta 62:183; Jug K, Mishra PC (1983) Int J Quantum Chem 23:887Google Scholar
  6. 6.
    Mishra PC, Jug K (1982) Theor Chim Acta 61:559; Jug K, Hahn G (1983) J Comput Chem 4:410; Malar EJP, Jug K (1984) J Phys Chem 88:3508; Malar EJP, Jug K (1985) J Phys Chem 89:5235Google Scholar
  7. 7.
    Müller-Remmers PL, Mishra PC, Jug K (1984) J Am Chem Soc 106:2538; Müller-Remmers PL, Jug K (1985) J Am Chem Soc 107:7275; Buss S, Jug K, (1987) J Am Chem Soc 109:1044Google Scholar
  8. 8.
    Jug K, Iffert R, Schulz J (1987) Int J Quantum Chem (in press)Google Scholar
  9. 9.
    Hehre WJ, Stewart RF, Pople JA (1969) J Chem Phys 51:2657Google Scholar
  10. 10.
    Mulder JJC, Wright JS (1970) Chem Phys Lett 5:445Google Scholar
  11. 11.
    Wagman DD, Evans WH, Parker VB, Halow I, Bailey SM, Schumm RH (1968) NBS Technical Note 270-3. Nat Bur Stand, WashingtonGoogle Scholar
  12. 12.
    Stull DR, Prophet HP (1971) JANAF Thermochemical Tables, 2nd edn., NSRDS-NBS 37. Nat Bur Stand, WashingtonGoogle Scholar
  13. 13.
    Huheey JE (1972) Inorganic Chemistry. Harper & Row, New YorkGoogle Scholar
  14. 14.
    Weast RC, Astle MJ (1980) CRC Handbook of chemistry and physics, 60th edn. CRC Press, Boca RatonGoogle Scholar
  15. 15.
    Dewar MJS, Rzepa HS (1978) J Am Chem Soc 100:784Google Scholar
  16. 16.
    Taylor PR, Bacskay GB, Hush NS, Hurley AC (1980) J Chem Phys 70:4481Google Scholar
  17. 17.
    Dupuis M, Liu B (1980) J Chem Phys 73:337Google Scholar
  18. 18.
    Bell S (1978) J Chem Phys 68:3014; Bell S (1979) J Chem Phys 69:3879Google Scholar
  19. 19.
    Shih SK, Peyerimhoff SD, Buenker RJ, Peric M (1978) Chem Phys Lett 55:206Google Scholar
  20. 20.
    Dewar MJS, Zoebisch EG, Healy EF, Stewart JJP (1985) J Am Chem Soc 107:3902Google Scholar
  21. 21.
    Dewar MJS, Dieter KM (1986) J Am Chem Soc 108:8075Google Scholar
  22. 22.
    Bartmes JE, McIver Jr RT (1979) In: Bowers MT (ed) Gas phase ion chemistry, vol II. Academic Press, New York p 88Google Scholar

Copyright information

© Springer-Verlag 1987

Authors and Affiliations

  • Rüdiger Iffert
    • 1
  • Karl Jug
    • 1
  1. 1.Theoretische ChemieUniversität HannoverHannover 1Federal Republic of Germany

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