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Ab Initio Prediction of the Potential Energy Surface and Vibration−Rotation Energy Levels of CaCl 2

✍ Scribed by Koput, Jacek


Book ID
121463692
Publisher
American Chemical Society
Year
2008
Tongue
English
Weight
42 KB
Volume
112
Category
Article
ISSN
1089-5639

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An ab initio potential energy surface an
✍ Zheng Guo Huang; Lei Yu; Yu Mei Dai 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 315 KB

## Abstract A three‐dimensional potential energy surface of the electronic ground state of ZnH~2~ (${X}^1\sum \_g^ +$) molecule is constructed from more than 7500 __ab initio__ points calculated at the internally contracted multireference configuration interaction with the Davidson correction (icMR