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The theoretical calculation of polar tensors and dipole moment derivatives: BF3 and Bcl3

1976; American Institute of Physics; Volume: 64; Issue: 7 Linguagem: Inglês

10.1063/1.432566

1520-9032

Roy E. Bruns, Adalberto Bono Maurizio Sacchi Bassi,

Advanced Chemical Physics Studies

The experimental and CNDO polar tensors for BF3 and Bcl3 are reported. To satisfy charge and symmetry restrictions the importance of the calculation of limiting values for theoretical polar tensor elements is demonstrated. A convenient method to transform polar tensor elements to ∂p/∂Qi values is presented. The atomic effective charges, mean dipole moment derivatives, and anisotropies of BF3 and Bcl3 are reported and discussed.