Density-functional study of lanthanum, ytterbium, and lutetium dimers
文献类型：期刊论文
| 作者 | Wu ZJ ; Shi JS ; Zhang SY ; Zhang HJ |
| 刊名 | physical review a
 |
| 出版日期 | 2004 |
| 卷号 | 69期号:6页码:文献编号：064502 |
| 关键词 | AB-INITIO ELECTRONIC-STRUCTURE CORRELATION-ENERGY TRANSITION-METAL RESONANCE RAMAN ARGON MATRICES APPROXIMATION ABSORPTION CLUSTERS SPECTRA |
| ISSN号 | 1050-2947 |
| 通讯作者 | zhang hj |
| 中文摘要 | la-2, yb-2, and lu-2 have been studied by use of the density-functional methods b3lyp, blyp, b3pw91, bhlyp, bp86, b3p86, mpw1pw91, and pbe1pbe. in these density-functional methods, the exchange functional is from either becke's three-parameter hf-dft hybrid exchange functional (b3), pure dft exchange functional of 1988 (b), a modification of the half-and-half hf/dft hybrid method (bh), perdew-wang 1991 (pw91), or barone's modified pw91 (mpw1), while the correlation functional is from either lee, yang, and parr (lyp), perdew-wang 1991 (pw91), or perdew 86 (p86). pbe1pbe is the generalized-gradient-approximation exchange-correlation functional of perdew, burke, and ernzerhof. for la-2, the calculated bond distance is in reasonable agreement with the experiment, but the calculated vibrational frequency is underestimated significantly compared with the experiment. only bp86 and b3p86 have the best performance in reproducing the experimental dissociation energy for la-2. for the van der waals dimer yb-2, three functionals, b3lyp, blyp, and bhlyp have excellent performance in reproducing the spectroscopic constants compared with both the experiment and previous theoretical studies. |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000222471400127 |
| 公开日期 | 2010-08-17 |
| 源URL | [http://202.98.16.49/handle/322003/15157]  |
| 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 | Wu ZJ,Shi JS,Zhang SY,et al. Density-functional study of lanthanum, ytterbium, and lutetium dimers[J]. physical review a,2004,69(6):文献编号：064502. |
| APA | Wu ZJ,Shi JS,Zhang SY,&Zhang HJ.(2004).Density-functional study of lanthanum, ytterbium, and lutetium dimers.physical review a,69(6),文献编号：064502. |
| MLA | Wu ZJ,et al."Density-functional study of lanthanum, ytterbium, and lutetium dimers".physical review a 69.6(2004):文献编号：064502. |
入库方式： OAI收割
来源：长春应用化学研究所
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