Ground state of lutetium dimer by density functional methods
文献类型：期刊论文
| 作者 | Shi JS ; Zhang SY ; Wu ZJ |
| 刊名 | journal of molecular structure-theochem
 |
| 出版日期 | 2004 |
| 卷号 | 677期号:1-3页码:55-58 |
| 关键词 | ELECTRONIC-STRUCTURE CORRELATION-ENERGY TRANSITION-METAL RESONANCE RAMAN ARGON MATRICES AB-INITIO CLUSTERS APPROXIMATION ABSORPTION EXCHANGE |
| ISSN号 | 0166-1280 |
| 通讯作者 | wu zj |
| 中文摘要 | bond distances, vibrational frequencies and dissociation energies for the ground state of lu-2 were studied by density functional methods b3lyp, b3pw91, blyp, bhlyp, bp86, b3p86, mpw1pw91, pbe1pbe and svwn with cep-121g and sdd basis sets. singlet state is predicted to be the most stable. cep-121g has a better overall performance than sdd. at cep-121g basis set, all density functional methods used in this study perform well in reproducing the spectroscopic constants. |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000221420900009 |
| 公开日期 | 2010-08-17 |
| 源URL | [http://202.98.16.49/handle/322003/15161]  |
| 专题 | 长春应用化学研究所_长春应用化学研究所知识产出_期刊论文 |
| 推荐引用方式 GB/T 7714 | Shi JS,Zhang SY,Wu ZJ. Ground state of lutetium dimer by density functional methods[J]. journal of molecular structure-theochem,2004,677(1-3):55-58. |
| APA | Shi JS,Zhang SY,&Wu ZJ.(2004).Ground state of lutetium dimer by density functional methods.journal of molecular structure-theochem,677(1-3),55-58. |
| MLA | Shi JS,et al."Ground state of lutetium dimer by density functional methods".journal of molecular structure-theochem 677.1-3(2004):55-58. |
入库方式： OAI收割
来源：长春应用化学研究所
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