𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Importance of Madelung potential in quantum chemical modeling of ionic surfaces

✍ Scribed by Pacchioni, Gianfranco; Ferrari, Anna Maria; M�rquez, Antonio M.; Illas, Francesc

Publisher
John Wiley and Sons
Year
1997
Tongue
English
Weight
236 KB
Volume
18
Category
Article
ISSN
0192-8651

No coin nor oath required. For personal study only.

✦ Synopsis

The importance of the inclusion of the Madelung potential in cluster models of ionic surfaces is the subject of this work. We have determined Hartree᎐Fock all electron wave functions for a series of MgO clusters with and without a large Ž . array of surrounding point charges PC chosen to reproduce the Madelung potential. The phenomena investigated include: the reactivity of surface oxygens toward CO , atomic hydrogen, and H q ; the geometry and adsorption energy of 2 water and the vibrational shift of CO adsorbed at Mg 2q sites; the electronic structure and the hyperfine coupling constants of oxygen vacancies, the paramagnetic F q centers. While some clusters give results which are virtually s independent of the presence of the PCs, other clusters, typically of small size, give physically incorrect results when the PCs are not included. The embedding of the cluster in PCs guarantees a similar response for clusters of different size, at variance with the bare clusters, where the long range coulombic interactions are not included. ᮊ 1997 by

📜 SIMILAR VOLUMES

Importance of selecting proper basis set
Importance of selecting proper basis set in quantum mechanical studies of potential energy surfaces of carbohydrates
✍ Lii, Jenn-Huei; Ma, Buyong; Allinger, Norman L. 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 224 KB 👁 2 views

An extensive quantum mechanical study of a water dimer suggests that the introduction of a diffuse function into the basis set, which Ž . significantly reduces the basis set superposition error BSSE in the hydrogen bonding energy calculation, is the key to better calculations of the potential energy

Anharmonicity of excited-state potential
Anharmonicity of excited-state potential surfaces: quantum chemical analysis and resonance Raman intensities
✍ A. M. Brouwer; C. Svendsen; O. S. Mortensen; R. Wilbrandt 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 339 KB 👁 2 views

The experimental absorption and resonance Raman spectra of the radical cation of N,N-dimethylpiperazine are interpreted on the basis of ab initio density functional calculations and wavepacket propagation techniques. In particular, properties of the excited electronic state active in the resonance t