✦ LIBER ✦

Spin-extended and configuration-interaction studies of first-row atoms

✍ Scribed by Uzi Kaldor; Henry F. Schaefer; Frank E. Harris

Book ID: 104577539
Publisher: John Wiley and Sons
Year: 2009
Tongue: English
Weight: 386 KB
Volume: 2
Category: Article
ISSN: 0020-7608
DOI: 10.1002/qua.560020703

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Studies in Molecular Structure. VII. Lim

Studies in Molecular Structure. VII. Limited Configuration Interaction for Selected First-Row Diatomics

✍ Fraga, Serafin; Ransil, Bernard J. 📂 Article 📅 1962 🏛 American Institute of Physics 🌐 English ⚖ 956 KB

Basis set dependence of NMR spin–spin co

Basis set dependence of NMR spin–spin couplings in density functional theory calculations: first row and hydrogen atoms

✍ Juan E. Peralta; Gustavo E. Scuseria; James R. Cheeseman; Michael J. Frisch 📂 Article 📅 2003 🏛 Elsevier Science 🌐 English ⚖ 163 KB

We analyze the basis set dependence of NMR spin-spin coupling constants calculated using density functional theory in a set of benchmark molecules containing first row and hydrogen atoms. We find that similarly to calculations based on wavefunction theory, the flexibility of core gaussian basis func

Calculation of Nuclear Spin−Spin Couplin

Calculation of Nuclear Spin−Spin Coupling Constants of Molecules with First and Second Row Atoms in Study of Basis Set Dependence

✍ Deng, Wei; Cheeseman, James R.; Frisch, Michael J. 📂 Article 📅 2006 🏛 American Chemical Society 🌐 English ⚖ 66 KB

Quantum Monte Carlo study of the first-r

Quantum Monte Carlo study of the first-row atoms and ions

✍ Seth, P.; Ríos, P. López; Needs, R. J. 📂 Article 📅 2011 🏛 American Institute of Physics 🌐 English ⚖ 526 KB

Towards a low-spin configuration in exte

Towards a low-spin configuration in extended metal atom chains. Theoretical study of trimetallic systems with 22 metal electrons

✍ Tabookht, Zahra; de Graaf, Coen; López, Xavier 📂 Article 📅 2012 🏛 Royal Society of Chemistry 🌐 English ⚖ 441 KB

Diamagnetic shielding constants of first

Diamagnetic shielding constants of first-row atoms: Studies with a piecewise exponentially decaying electron density function

✍ Livjeet Kaur 📂 Article 📅 1982 🏛 John Wiley and Sons 🌐 English ⚖ 139 KB

## Abstract The piecewise exponentially decaying electron density model of Wang and Parr is used to calculate the diagmagnetic shielding constants of first‐row atoms. Numerical results are presented for all first‐row atoms and comparisons are made with the results obtained from the one‐zone (i.e.,