𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Interaction energies in hydrogen-bonded systems: A testing ground for subsystem formulation of density-functional theory

✍ Scribed by Kevorkyants, R.; Dulak, M.; Wesolowski, T. A.


Book ID
120523852
Publisher
American Institute of Physics
Year
2006
Tongue
English
Weight
583 KB
Volume
124
Category
Article
ISSN
0021-9606

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


A test of density functional theory for
✍ Thomas A. Holme; Thanh N. Truong πŸ“‚ Article πŸ“… 1993 πŸ› Elsevier Science 🌐 English βš– 423 KB

Density functional calculations are carried out for the HsB-NH3 system and compared with experimental and ab initio theoretical data. Calculations that use non-local exchange-correlation potentials are capable of providing excellent geometries, dative bond energies and dipole moments, as well as ade