𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Efficient Computation of Density-Functional Orbitally Resolved Reactivity Indices

✍ Scribed by Mineva, Tzonka; Heine, Thomas

Book ID
121721478
Publisher
American Chemical Society
Year
2004
Tongue
English
Weight
64 KB
Volume
108
Category
Article
ISSN
1089-5639

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

Density functional theory of chemical re
Density functional theory of chemical reactivity indices in some ionβ€”molecule reaction systems
✍ Akitomo Tachibana; Susumu Kawauchi; Koichi Nakamura; Hideyuki Inaba πŸ“‚ Article πŸ“… 1996 πŸ› John Wiley and Sons 🌐 English βš– 587 KB

Three isoelectronic reactions, proton transfer (PT), hydrogen abstraction (HA), and electron transfer (ET), of NH; with NH,, H,O, and HF have been studied using ab initio molecular orbital calculations. For the reaction of N H l + H,O, the energy of the transition state (TS) is higher than that of t

Computation of large systems with an eco
Computation of large systems with an economic basis set: Structures and reactivity indices of nucleic acid base pairs from density functional theory
✍ W. J. Fan; R. Q. Zhang; Shubin Liu πŸ“‚ Article πŸ“… 2007 πŸ› John Wiley and Sons 🌐 English βš– 192 KB πŸ‘ 1 views

## Abstract We show here that an economic basis set can describe nucleic acid base pairs involving the hydrogen bond interactions in density functional calculations. The economic basis set in which the polarization function is added only to oxygen and nitrogen atoms of strong electronegativity can