The errors made when large chemical systems are replaced by small models are discussed: interrupted charge transfer, missing structure constraints, neglected long-range interactions. A combined quantum mechanics (QM)-interatomic potential function (Pot) approach is described. Characteristic features
β¦ LIBER β¦
Ab initio Interatomic Potential of Cubic Boron Nitride.
β Scribed by Ying Liu; Yanmei Kang; Nanxian Chen
- Publisher
- John Wiley and Sons
- Year
- 2003
- Weight
- 49 KB
- Volume
- 34
- Category
- Article
- ISSN
- 0931-7597
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
Combining quantum mechanics and interato
β
Joachim Sauer; Marek Sierka
π
Article
π
2000
π
John Wiley and Sons
π
English
β 489 KB
π 2 views
The Enthalpy of Formation of Cubic Boron
β
I. Tomaszkiewicz
π
Article
π
2010
π
John Wiley and Sons
β 28 KB
π 1 views
## Abstract For Abstract see ChemInform Abstract in Full Text.
Deposition of Cubic Boron Nitride in Hyd
β
Igor Konyashin; Beverley Inkson; Joachim Bill; Fritz Aldinger; Valery Khvostov;
π
Article
π
1998
π
John Wiley and Sons
π
English
β 415 KB
π 2 views
ChemInform Abstract: Combining Quantum M
β
Joachim Sauer; Marek Sierka
π
Article
π
2001
π
John Wiley and Sons
β 26 KB
π 1 views
ChemInform Abstract: Plasma-Assisted CVD
β
I. KONYASHIN; J. BILL; F. ALDINGER
π
Article
π
2010
π
John Wiley and Sons
β 25 KB
π 2 views
Ab initio prediction of15N-NMR chemical
β
Gastreich, Marcus; Marian, Christel M.
π
Article
π
1998
π
John Wiley and Sons
π
English
β 271 KB
π 2 views
Hydrogen-saturated cut-outs of hexagonal boron nitride have been used to model the solid state. Model compounds have been geometry optimized by means of density functional theory, whereas chemical shift calculations have been carried out at the coupled-perturbed HartreeαFock level Ε½ . of theory empl