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Ab initio and thermodynamic investigation on the Ca–H system

✍ Scribed by Kun Wang; Junlin Du; Xiangcheng Kong; Xiaoqin Zeng; Jianxin Zou; Zhilin Li; Zhu Wu


Book ID
113649683
Publisher
Elsevier Science
Year
2011
Tongue
English
Weight
413 KB
Volume
36
Category
Article
ISSN
0360-3199

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Ab initio study on the AlOH/HAlO system
✍ F. Hirota; M. Tanimoto; H. Tokiwa 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 392 KB

The structure of the AIOH molecule is investigated by the ab initio SCF and MP3 methods. The 6-311G and well-tempered Gaussian-type basis seta are supplemented by triple polarization functions. The most stable geometry is a bent form, with an AlOH angle of 163", The potential energy curve for H rear