## Abstract

Electronegativity equalization considerations applied to diatomics and AB_{n} molecules of C_{nv}, symmetry lead to a simple relationship between the static molecular dipole moment m_{0}, the static polarizability α along the principal axis and the electronegativity difference Δ_{X} between atoms A and B. The relationship is α = m_{0} R/Δ_{X} where R is the bond length (or height in the case of AB_{n}). Ab initio calculations are used to assess this equation. For single bonds it is found that Δ_{X} is remarkably constant over a range of bond lengths, or moderately changing at most. However, Δ_{X} is found to be sensitive to valence coordinates that can modify the hybridization of the atoms. For equilibrium structures the electronegativity differences determined in this work are found to be within the range spanned by other scales.

Original language | English |
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Pages (from-to) | 227-237 |

Number of pages | 11 |

Journal | Journal of Molecular Structure: THEOCHEM |

Volume | 303 |

Issue number | C |

DOIs | |

State | Published - 14 Jan 1994 |

## ASJC Scopus subject areas

- Biochemistry
- Condensed Matter Physics
- Physical and Theoretical Chemistry

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