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Molecular and electronic structure of disiloxane, an ab initio MO study

✍ Scribed by Joachim Sauer; Bronisław L̇urawski

Publisher
Elsevier Science
Year
1979
Tongue
English
Weight
509 KB
Volume
65
Category
Article
ISSN
0009-2614

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✦ Synopsis

The bond Zen#hs and angles obtained by means of a 4-31G basis agee aith electron diffraction ddtd_ The calculated Si-0-Si bending potenti& shoning a minimum for the linear xrangement. is discussed \ith regard to avadsble experimental information.

Calcutated dipole moments and ionization potenti& .ae also in reasowble agreement aith e\perimcntti data.

Comparison is made with STO-3G and INDO results which both overestimate the stability of cyclic structures.

📜 SIMILAR VOLUMES

An ab-initio LCAO MO SCF study of the el
An ab-initio LCAO MO SCF study of the electronic structure and molecular properties of SF2
✍ Colin Thomson 📂 Article 📅 1976 🏛 Elsevier Science 🌐 English ⚖ 314 KB

Ab-initio calculations using three large gaussian basis sets arc reported for the unstable molecule SF2. The cffcct on tbc energy and computed geometry of polarhation functions and their expcrnents is examined, and a variety of one4cciron propertics computed.