With an IEPA-method ("Independent Electron Pair Approximation") we estimate the total energy of BH; (E x -25.605 au)and its B-H equilibrium distance (ye w 2.22 au). In addition, for each of the three normal modes we caIcuIate five points of the potentiaI surface. Analytical expressions are given for
Theoretical investigation of the Na+ + H2 system. I. Ab initio calculations including electron correlations of potential energy hypersurface
✍ Scribed by Danuta Jeziorek; Bronisław Żurawski
- Publisher
- John Wiley and Sons
- Year
- 1985
- Tongue
- English
- Weight
- 597 KB
- Volume
- 28
- Category
- Article
- ISSN
- 0020-7608
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## Abstract __Ab initio__ calculations on the SCF level and with the inclusion of valence shell electron correlation in the IEPA–PNO (independent electron pair approximation with pair natural orbitals), the PNO–CI (pair‐natural‐orbital configuration interaction) and the CEPA–PNO (coupled electron p
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,,)