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On the defects of molecular symmetry-lobe orbitals

✍ Scribed by H. Le Rouzo

Publisher
John Wiley and Sons
Year
1978
Tongue
English
Weight
300 KB
Volume
14
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

It is proved that two molecular symmetry‐lobe orbitals, belonging to different irreducible representations, can have a non‐negligible overlap. Using a previously reported multipolar analysis of Gaussian‐lobe orbitals (GLOs), it is demonstrated that such defects occur when individual symmetry orbitals (SOs) are both contaminated in a given Y~1__m__~ subspace, even if such contaminations are very small. A numerical application illustrates this result in the case of the NH~3~ molecule, and it is shown that axial‐GLOs allow for the exact cancellation of the symmetry defects.

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