Which double-octet ABC molecules are bent? CI calculations on CaF2, and a softness criterion to predict bending

doi:10.1016/S0009-2614(90)87101-V

Chemical Physics Letters

Volume 170, Issues 5–6, 20 July 1990, Pages 555-560

https://doi.org/10.1016/S0009-2614(90)87101-V Get rights and content

Abstract

Hartree—Fock and configuration interaction calculations for CaF₂ yield a bond angle of 155° only after d-type polarization functions are included, suggesting that “anomalous” bent geometries can be rationalized by polarizability. A criterion using the chemical softness as a measure for both polarizability and low-lying valence states, completely separates the bent from the linear double-octet ABC molecules. Sixty yet unreported bent structures are predicted, and new experiments suggested.

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Citation Excerpt :
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Which double-octet ABC molecules are bent? CI calculations on CaF2, and a softness criterion to predict bending

Abstract

Angew. Chem.

Angew. Chem. Intern. Ed. Engl.

Nuovo Cimento D

Phys. Rev. Letters

Phys. Chem. Miner.

Phys. Rev. Letters

Rev. Mod. Phys.

J. Chem. Soc.

Quart. Rev. Chem. Soc.

J. Chem. Phys.

J. Chem. Phys.

J. Chem. Phys.

J. Am. Chem. Soc.

J. Chem. Phys.

J. Chem. Phys.

Proc. Roy. Soc. A

J. Chem. Phys.

Mol. Phys.

J. Chem. Phys.

J. Chem. Phys.

Soviet Phys. Cryst.

J. Chem. Phys.

Which double-octet ABC molecules are bent? CI calculations on CaF₂, and a softness criterion to predict bending