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Global analytical potential energy surfaces for HO[sub 2](X̃ [sup 2]A[sup ʺ]) based on high-level ab initio calculations

✍ Scribed by Xie, Daiqian; Xu, Chuanxiu; Ho, Tak-San; Rabitz, Herschel; Lendvay, György; Lin, Shi Ying; Guo, Hua

Book ID: 120173861
Publisher: American Institute of Physics
Year: 2007
Tongue: English
Weight: 504 KB
Volume: 126
Category: Article
ISSN: 0021-9606
DOI: 10.1063/1.2446994

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## Abstract In the present paper, kinetic isotope effects of the title reaction are studied with canonical variational transition state theory on the modified Wang Bowman (MWB) potential energy surface (PES) (__Chem Phys Lett__ 2005, 409, 249) and the ab initio calculations at the quadratic configu