✦ LIBER ✦

Accurate density-functional calculation of core-electron binding energies by a total-energy difference approach

✍ Scribed by Cavigliasso, Germán; Chong, Delano P.

Book ID: 121826442
Publisher: American Institute of Physics
Year: 1999
Tongue: English
Weight: 239 KB
Volume: 111
Category: Article
ISSN: 0021-9606
DOI: 10.1063/1.480279

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Accurate calculation of core-electron bi

Accurate calculation of core-electron binding energies by the density-functional method

✍ Delano P. Chong 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 332 KB

Using a basis set of atomic natural orbitals of valence triple-zeta plus double polarization quality, the core-electron binding energies (CEBEs) ofHF, H20, N2 and CO were computed by the deMon density-functional program with a combined functional of Becke's exchange (B88 ) with Perdew's correlation

Accurate Density Functional Calculations

Accurate Density Functional Calculations of Core Electron Binding Energies on Hydrogen-Bonded Systems

✍ Aplincourt, Philippe; Bureau, Christophe; Anthoine, Jean-Luc; Chong, Delano P. 📂 Article 📅 2001 🏛 American Chemical Society 🌐 English ⚖ 104 KB

Density-functional calculation of core-e

Density-functional calculation of core-electron binding energies of C, N, O, and F

✍ Chong, Delano P. 📂 Article 📅 1995 🏛 American Institute of Physics 🌐 English ⚖ 251 KB

Accurate density-functional calculation

Accurate density-functional calculation of core-electron binding energies with a scaled polarized triple-zeta basis set. (II). Confirmation with a total of seventy-six cases

✍ Mark Pulfer; Ching-Han Hu; Defano P. Chong 📂 Article 📅 1997 🏛 Elsevier Science 🌐 English ⚖ 754 KB

A variational density-functional calcula

A variational density-functional calculation of the total atomic binding energy with recently proposed kinetic-energy and exchange-energy functionals

✍ P. Csavinszky 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 322 KB

Accurate density-functional calculation

Accurate density-functional calculation of core-electron binding energies with a scaled polarized triple-zeta basis set. (III). Extension to open-shell molecules

✍ Ching-Han Hu; Delano P. Chong 📂 Article 📅 1997 🏛 Elsevier Science 🌐 English ⚖ 606 KB