The interaction of two iron atoms with molecular nitrogen was studied by means of density functional techniques. Calculations were of the all-electron type, and both conventional local and gradient-dependent approximate (GDA) models were used. A ground state (GS) of linear structure was found for Fe
✦ LIBER ✦
Density Functional Theoretical Study on Enantiomerization of 2,2‘-Biphenol
✍ Scribed by Sahnoun, Riadh; Koseki, Shiro; Fujimura, Yuichi
- Book ID
- 121400420
- Publisher
- American Chemical Society
- Year
- 2006
- Tongue
- English
- Weight
- 502 KB
- Volume
- 110
- Category
- Article
- ISSN
- 1089-5639
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
Density functional study of Fe2 N2
✍
Angelica Zacarias; Miguel Castro
📂
Article
📅
1996
🏛
John Wiley and Sons
🌐
English
⚖ 724 KB
Density functional Gaussian-type orbital
✍
Jursic, Branko S.
📂
Article
📅
1996
🏛
John Wiley and Sons
🌐
English
⚖ 418 KB
👁 1 views
The structures of two isomers, difluorodisulfane (FSSF) and thiothionylfluoride (SSF,), and the corresponding transition structure were generated with density functional theory (DFT) methods. Three groups of DFT methods were used: local (Local Spin Density Approximation, LSDA), nonlocal (local with
Density Functional Theoretical Study on
✍
Lai, Wei-peng; Ge, Zhong-xue; Lian, Peng; Yu, Tao; Chen, Xiao-fang; Qiu, Shao-ju
📂
Article
📅
2013
🏛
Elsevier
🌐
English
⚖ 683 KB
Density functional theoretical study on
✍
Xinlu Cheng; Xinfang Su; Xingwen Zhao; Hengjie Chen
📂
Article
📅
2008
🏛
Springer
🌐
English
⚖ 418 KB
Theoretical Study of the Fe(phen)2(NCS)2
✍
Reiher, Markus
📂
Article
📅
2002
🏛
American Chemical Society
🌐
English
⚖ 149 KB
Molecular orbital ab initio and density
✍
Zhengfa Hu; Zhenya Wang; Haiyang Li; Shikang Zhou
📂
Article
📅
2002
🏛
SP Science China Press
🌐
English
⚖ 225 KB