𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Studies of chemical hardness and Fukui function using the exact solution of the density functional theory

✍ Scribed by K. Senthilkumar; M. Ramaswamy; P. Kolandaivel

Publisher
John Wiley and Sons
Year
2000
Tongue
English
Weight
184 KB
Volume
81
Category
Article
ISSN
0020-7608

No coin nor oath required. For personal study only.

πŸ“œ SIMILAR VOLUMES

Numerical evaluation of the internal orb
Numerical evaluation of the internal orbitally resolved chemical hardness tensor in density functional theory
✍ Martin Grigorov; Jacques Weber; Henry Chermette; Jean M. J. Tronchet πŸ“‚ Article πŸ“… 1997 πŸ› John Wiley and Sons 🌐 English βš– 184 KB πŸ‘ 2 views

The purpose of the present work was to develop a method allowing one to extract the information needed for the construction of the internal chemical hardness tensor at the molecular orbital level from standard density functional calculations. This method is based on the Janak theorem and on the exte

Study of chemical bonding in H2 and HF m
Study of chemical bonding in H2 and HF molecules: Wave function and density functional theory (DFT) parameters approach
✍ P. Kolandaivel; N. Suba; K. Senthilkumar πŸ“‚ Article πŸ“… 2000 πŸ› John Wiley and Sons 🌐 English βš– 229 KB πŸ‘ 2 views

Balint Kurti's Fourier grid Hamiltonian method is employed to obtain the molecular wave function and equilibrium bond length for H 2 and HF molecules. The density functional theory parameter, namely, the chemical hardness (Ξ·) value, was determined for some diatomic hydride molecules using this wave