✦ LIBER ✦

The ligand field spectrum of the hexafluorochromate (III) anion: An ab initio study including correlation effects

✍ Scribed by Pierloot, K.; Vanquickenborne, L. G.

Book ID: 118735231
Publisher: American Institute of Physics
Year: 1990
Tongue: English
Weight: 963 KB
Volume: 93
Category: Article
ISSN: 0021-9606
DOI: 10.1063/1.458748

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

The electronic spectrum of AgBr2: Ab ini

The electronic spectrum of AgBr2: Ab initio benchmark vs. DFT calculations on the lowest ligand-field states including spin–orbit effects

✍ I. Santoyo-Castillo; A. Ramírez-Solís 📂 Article 📅 2010 🏛 Elsevier Science 🌐 English ⚖ 358 KB

The structure of linear SiCC: An ab init

The structure of linear SiCC: An ab initio SCF CI study including vibrational effects

✍ F. Pauzat; Y. Ellinger 📂 Article 📅 1984 🏛 Elsevier Science 🌐 English ⚖ 426 KB

Anharmonic effects in the infra-red spec

Anharmonic effects in the infra-red spectrum of SiH3Br — an ab initio study

✍ Günter Klatt; Andrew Willets; Nicholas C. Handy 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 440 KB

The potential energy surface of SiH3Br was calculated up to quartic terms by ab initio quantum chemistry. To obtain the harmonic force field we performed a MP2 calculation with a large (TZ2P) basis set, while the cubic and quartic components have been evaluated both at SCF and MP2 levels. Second-ord

Effect of the external electric field on

Effect of the external electric field on surface states: An ab initio study

✍ Ignatiev, P. A.; Stepanyuk, V. S. 📂 Article 📅 2011 🏛 The American Physical Society 🌐 English ⚖ 304 KB

An ab initio study of α-Al2O3(0001): the

An ab initio study of α-Al2O3(0001): the effects of exchange and correlation functionals

✍ A. Wander; B. Searle; N.M. Harrison 📂 Article 📅 2000 🏛 Elsevier Science 🌐 English ⚖ 129 KB

Optical absorption spectra of semiconduc

Optical absorption spectra of semiconductors and insulators including electron-hole correlations: An ab initio study within the LAPW method

✍ Puschnig, Peter; Ambrosch-Draxl, Claudia 📂 Article 📅 2002 🏛 The American Physical Society 🌐 English ⚖ 177 KB