Publication Abstracts

Green 1972

Green, S., 1972: Electric dipole moment of diatomic molecules by configuration interaction. IV. Basis set dependence in CO a3Π. J. Chem. Phys., 57, 2830-2835, doi:10.1063/1.1678672.

The effect of basis set quality on configuration interaction wavefunctions is considered theoretically. In particular, one-electron operator properties and basis sets not too far from the Hartree-Fock limit are considered. It is then shown that a CI function will contain essentially the same error due to basis set as the SCF function upon which it is based. This result is used to account for the error in a previously reported dipole moment calculation on CO a3Π; starting from an SCF function with an energy 0.009 a.u. and a dipole 0.16 D above the Hartree-Fock limit, a CI dipole of 1.55 D was obtained. Using a larger basis set, an improved SCF function is presented which has an energy only 0.001 a.u. and a dipole 0.04 D above the HF limit. A CI function based on this SCF gives a dipole moment of 1.43 D, which may be compared with the experimental value of 1.37 D.

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BibTeX Citation

@article{gr00500s,
  author={Green, S.},
  title={Electric dipole moment of diatomic molecules by configuration interaction. IV. Basis set dependence in CO a3Π},
  year={1972},
  journal={Journal of Chemical Physics},
  volume={57},
  pages={2830--2835},
  doi={10.1063/1.1678672},
}

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RIS Citation

TY  - JOUR
ID  - gr00500s
AU  - Green, S.
PY  - 1972
TI  - Electric dipole moment of diatomic molecules by configuration interaction. IV. Basis set dependence in CO a3Π
JA  - J. Chem. Phys.
JO  - Journal of Chemical Physics
VL  - 57
SP  - 2830
EP  - 2835
DO  - 10.1063/1.1678672
ER  -

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