Theoretica chimica acta

, Volume 17, Issue 2, pp 158–161 | Cite as

Nonempirical SCF-LCAO-MO calculations for (CH)+

  • N. C. Baird
  • D. Lemaire
Relationes

Abstract

Nonempirical molecular orbital calculations, using a minimal basis set of Slater-type atomic orbitals, are reported for the ground state of the (CH)+ ion. The C-H bond length calculated using optimized exponents is in excellent agreement with the experimental value, whereas the distances predicted using the conventional “free atom” exponents are too large by up to 17%.

Keywords

Free Atom Valence Orbital Mulliken Population Analysis Internuclear Separation Orbital Exponent 

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Copyright information

© Springer-Verlag 1970

Authors and Affiliations

  • N. C. Baird
    • 1
  • D. Lemaire
    • 1
  1. 1.Department of ChemistryUniversity of Western OntarioLondonCanada

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