Electronic structures of MCO (M = Nb, Ta, Rh, Ir, Pd, Pt) molecules by density functional theory
文献类型：期刊论文
| 作者 | Wu ZJ ; Li HL ; Zhang HJ ; Meng J |
| 刊名 | journal of physical chemistry a
 |
| 出版日期 | 2004 |
| 卷号 | 108期号:49页码:10906-10910 |
| 关键词 | POTENTIAL-ENERGY SURFACES INFRARED-SPECTRA SOLID NEON CARBON-MONOXIDE CO ANIONS APPROXIMATION EXCHANGE CATIONS CURVES |
| ISSN号 | 1089-5639 |
| 通讯作者 | zhang hj |
| 中文摘要 | equilibrium geometries, vibrational frequencies, and dissociation energies of the transition metal carbonyls mco (m = nb, ta, rh, ir, pd, pt) were studied by use of diverse density functional methods b3lyp, blyp, b3p86, b3pw91, bhlyp, bp86, and pbe1pbe. it was found that the ground electronic state is (6)sigma(+) for nbco and taco, (2)sigma(+) for rhco,(2)delta for irco, and (1)sigma(+) for pdco and ptco, in agreement with previous theoretical studies. the calculated properties are highly dependent on the functionals employed, in particular for the dissociation energy. for most of the molecules, the predicted bond distance is in agreement with experiments and previous theoretical results. bhlyp is the worst method in reproducing the experimental results compared with the other density functional methods for the title molecules. |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000225548900017 |
| 公开日期 | 2010-08-17 |
| 源URL | [http://202.98.16.49/handle/322003/14737]  |
| 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,Li HL,Zhang HJ,et al. Electronic structures of MCO (M = Nb, Ta, Rh, Ir, Pd, Pt) molecules by density functional theory[J]. journal of physical chemistry a,2004,108(49):10906-10910. |
| APA | Wu ZJ,Li HL,Zhang HJ,&Meng J.(2004).Electronic structures of MCO (M = Nb, Ta, Rh, Ir, Pd, Pt) molecules by density functional theory.journal of physical chemistry a,108(49),10906-10910. |
| MLA | Wu ZJ,et al."Electronic structures of MCO (M = Nb, Ta, Rh, Ir, Pd, Pt) molecules by density functional theory".journal of physical chemistry a 108.49(2004):10906-10910. |
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来源：长春应用化学研究所
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