✦ LIBER ✦

Ab Initio Spin−Orbit Configuration Interaction Calculations for High-Lying States of the HeNe Quasimolecule

✍ Scribed by Buenker, Robert J.; Liebermann, Heinz-Peter; Devdariani, Alexander Z.

Book ID: 126000525
Publisher: American Chemical Society
Year: 2007
Tongue: English
Weight: 512 KB
Volume: 111
Category: Article
ISSN: 1089-5639
DOI: 10.1021/jp064987o

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Ab Initio Based Configuration Interactio

Ab Initio Based Configuration Interaction Calculations on the Low-Lying Electronic States of GaAs

✍ Manna, Biswabrata; Das, Kalyan Kumar 📂 Article 📅 1998 🏛 American Chemical Society 🌐 English ⚖ 139 KB

Extensive ab initio calculation on low-l

Extensive ab initio calculation on low-lying excited states of CCl+ including spin–orbit interaction

✍ Zhang, Xiaomei; Zhai, Hongsheng; Liu, Yufang; Sun, Jinfeng 📂 Article 📅 2013 🏛 Elsevier Science 🌐 English ⚖ 637 KB

The low-lying electronic states of ceriu

The low-lying electronic states of cerium monoxide CeO: ab initio calculations using energy-adjusted pseudopotentials and spin-orbit operators

✍ Michael Dolg; Hermann Stole; Heinzwerner Preuss 📂 Article 📅 1991 🏛 Elsevier Science 🌐 English ⚖ 896 KB

Spin, symmetry, and orbital filling rest

Spin, symmetry, and orbital filling restrictions indicate the necessity for ab-initio configuration interaction calculations in several fundamental chemical carcinogenesis problems

✍ Joyce J. Kaufman 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 434 KB

AB initio and configuration interaction

AB initio and configuration interaction calculations for some σ → π* superexcited states of the trans-1,3-butadiene molecule

✍ Edilson Clemete Da Silva; Marco Antonio-Chaer Nascimento 📂 Article 📅 1987 🏛 Elsevier Science 🌐 English ⚖ 266 KB

Some o +x\* supcrexcited states of the trans-l,3-butadiene molcule have been calculated in order to establish them as possible candidates for the 9.52 eV and 11.04 eV transitions observed in the electron impact spectra of this molecule. Four states have been solved self-consistently (7a, -r2a,, 2b,

High-level ab initio calculations on the

High-level ab initio calculations on the energetics of low-lying spin states of biologically relevant transition metal complexes: a first progress report

✍ Abhik Ghosh; Peter R Taylor 📂 Article 📅 2003 🏛 Elsevier Science 🌐 English ⚖ 262 KB

Although DFT is the unrivaled method of choice for quantum chemical studies of bioinorganic problems, little is known about its ability to predict the energetics of the low-lying electronic states of transition metal complexes. The first high-level ab initio calculations aimed at calibrating DFT vis