An intermolecular potential function for the Fe(II)–H2O system from ab initio calculations
✍ Scribed by A. Gonzàlez-Lafont; J. M. Lluch; A. Oliva; J. Bertrán
- Publisher
- John Wiley and Sons
- Year
- 1986
- Tongue
- English
- Weight
- 392 KB
- Volume
- 30
- Category
- Article
- ISSN
- 0020-7608
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
Two new models, and application of the ab initio MO method, for computing the inner-sphere reorganization energy (RE) of the hydrated ions participating in electron transfer reactions in solution and at electrodes are presented. The inner-sphere RE was calculated for the low-lying state ( ST0/6A,,)
## Abstract An analytical potential function for the pairwise interaction of methane and water is reported. The function is representative of 225 __ab initio__ quantum‐mechanical calculations of the intermolecular interaction using 6–31G self‐consistent‐field molecular‐orbital theory. The statistic
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