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The influence of polarization functions on electron density analysis of diborane

✍ Scribed by Riccardo Bianchi; Gabriele Morosi; Massimo Simonetta

Publisher
Elsevier Science
Year
1981
Tongue
English
Weight
164 KB
Volume
81
Category
Article
ISSN
0009-2614

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✦ Synopsis

The experimental electron density in diborane is compared with the dynamic one derived from an SCF density calculated by an extended plus polarization basis set. The effect of the polarization functions is a lengthening of the B-H bonds and the best agreement is now obtained for the experimental geometry.

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