Publication Abstracts

Green 1973

Green, S., 1973: Calculated properties for ClF. J. Chem. Phys., 58, 3117-3118, doi:10.1063/1.1679630.

Recent measurements by Ewing, Tigelaar, and Flygare1 of the electric moments of CIF gave results contrary to chemical intuition. In particular, the dipole polarity was found to be Cl-F+; also the axial quadrupole moment was found to be small and positive. It was suggested that both of these effects could be explained by substantial back bonding into the CI 3d orbitals. Measurements on CICN were also reported, but these results were those expected from simple chemical arguments. It was pointed out in Ref. 1 that the measured moments of CICN were in good agreement with Hartree-Fock (HF) calculations of McLean and Yoshimine but that similarly accurate ab initio calculations were not available for CIF. For a closed-shell ground state such as CICN or CIF the HF method should predict a rather accurate electron charge distribution. This should lead to accurate values for the electric dipole and quadrupole moments and also for the electric field gradient at the nuclei, unless the electronic contribution is nearly canceled by the nuclear contribution which is not the case for CIF. The field gradient at CI has been remeasured very accurately by Davis and Muenter ; these authors also found evidence that the field gradient increases in absolute value with internuclear distance near Re although it must eventually decrease to reach the separated-atom limit. In order to verify the anomalous dipole polarity and also to examine the field gradient derivative, HF functions for CIF have been computed using the ALCHEMY program.

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BibTeX Citation

@article{gr06900t,
  author={Green, S.},
  title={Calculated properties for ClF},
  year={1973},
  journal={Journal of Chemical Physics},
  volume={58},
  pages={3117--3118},
  doi={10.1063/1.1679630},
}

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RIS Citation

TY  - JOUR
ID  - gr06900t
AU  - Green, S.
PY  - 1973
TI  - Calculated properties for ClF
JA  - J. Chem. Phys.
JO  - Journal of Chemical Physics
VL  - 58
SP  - 3117
EP  - 3118
DO  - 10.1063/1.1679630
ER  -

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