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On the use of bond functions, as polarization functions, in ab initio calculations

✍ Scribed by J.L.G. de Paz; M. Yañez

Book ID
119116106
Publisher
Elsevier Science
Year
1984
Tongue
English
Weight
192 KB
Volume
107
Category
Article
ISSN
0166-1280

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Ab initio calculations on the effect of
Ab initio calculations on the effect of polarization functions on disiloxane
✍ Stelian Grigoras; Thomas H. Lane 📂 Article 📅 1987 🏛 John Wiley and Sons 🌐 English ⚖ 818 KB

The effect of polarization functions for ab initio molecular orbital calculations at the 3-21G\* level has been studied for disiloxane. Calculated molecular geometry, dipole moment, and the linearization barrier variation were analyzed for different uncontracted polarization functions. It was conclu