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DFT Studies on Reactions of CO 2 with Niobium and Vanadium Nitride Complexes

✍ Scribed by Zhang, Congjie; Wang, Meiyan; Xue, Liqin; Fan, Ting; Lin, Zhenyang

Book ID
127047033
Publisher
American Chemical Society
Year
2011
Tongue
English
Weight
536 KB
Volume
30
Category
Article
ISSN
0276-7333

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## Abstract __Ab initio__ calculations [MP2, MP4SDTQ, and QCISD(T)] using different basis sets [6‐31G(d,p), cc‐pVXZ (X = D, T, Q), and aug‐cc‐pVDZ] and density functional theory [B3LYP/6‐31G(d,p)] calculations were carried out to study the OCS Β· (CO~2~)~2~ van der Waals trimer. The DFT has proved i