Ground and Low-Lying States of Cu2+—H2O. A Difficult Case for Density Functional Methods.
✍ Scribed by J. Poater; M. Sola; A. Rimola; L. Rodriguez-Santiago; M. Sodupe
- Book ID
- 101961155
- Publisher
- John Wiley and Sons
- Year
- 2004
- Weight
- 17 KB
- Volume
- 35
- Category
- Article
- ISSN
- 0931-7597
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📜 SIMILAR VOLUMES
Complete-active-space SCF and multi-reference configuration interaction calculations employing large Gaussian basis sets of the general contraction type have been carried out to determine the equilibrium structures and relative stabilities of the ground electronic state R 'I& of the acetylene cation
The reaction energy profile for H q OH ¬ H q H O was computed 2 2 using HF, MP2, MP4, QCISD, G1, G2, and G2MP2 ab initio methods. In addition, the Ž . B3LYP, B3P86, B3PW91, BLYP, BP291, and SVWN density functional theory DFT methods were also used. All the ab initio methods, with the exception of th
At the MP2/6-3 I G( d,p) level of theory using complex orbitals, the lowest-lying (bound) singlet state of H,O'+ is the linear 'As state 2 with an O-H bond distance of 1.199 A. 1 is estimated to be x 46 kcal/mol higher in energy than the lowest-lying %; state 2 of HzO'+. 1 and 2 are compared to the