Theoretical investigation of LaC3n+ (n = 0, 1, 2) clusters by density functional theory
文献类型：期刊论文
| 作者 | Wu ZJ ; Meng QB ; Zhang SY |
| 刊名 | international journal of quantum chemistry
 |
| 出版日期 | 1998 |
| 卷号 | 66期号:4页码:301-307 |
| 关键词 | RADIATIVE TRANSITION-PROBABILITIES CARBON CLUSTERS VIBRATIONAL FREQUENCIES EXACT EXCHANGE STATES ION STABILITY ATOMS C-2+ |
| ISSN号 | 0020-7608 |
| 通讯作者 | wu zj |
| 中文摘要 | lac3n+ (n = 0, 1, 2) clusters have been studied using b3lyp (becke 3-parameter-lee-yang-parr) density functional method. the basis set is dunning/ huzinaga valence double zeta for carbon and [2s2p2d] for lanthanum, denoted lanl1dz. four isomers are presented for each cluster; two of them are edge binding isomers with c-2 upsilon symmetry, the other two are linear chains with c-infinity upsilon symmetry. meanwhile, two spin states for each isomer, that is, singlet and triplet for lac3+, doublet and quartet for lac3 and lac32+, respectively, are also considered. geometries, vibrational frequencies, infrared intensities, and other quantities are reported and discussed. the results indicate that at some spin states; the c-2 upsilon symmetry isomers are the dominant structures, while for the other spin states, linear isomers are energetically favored. (c) 1998 john wiley & sons, inc. |
| 收录类别 | SCI收录期刊论文 |
| 语种 | 英语 |
| WOS记录号 | WOS:000071522000006 |
| 公开日期 | 2010-11-04 |
| 源URL | [http://202.98.16.49/handle/322003/23097]  |
| 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,Meng QB,Zhang SY. Theoretical investigation of LaC3n+ (n = 0, 1, 2) clusters by density functional theory[J]. international journal of quantum chemistry,1998,66(4):301-307. |
| APA | Wu ZJ,Meng QB,&Zhang SY.(1998).Theoretical investigation of LaC3n+ (n = 0, 1, 2) clusters by density functional theory.international journal of quantum chemistry,66(4),301-307. |
| MLA | Wu ZJ,et al."Theoretical investigation of LaC3n+ (n = 0, 1, 2) clusters by density functional theory".international journal of quantum chemistry 66.4(1998):301-307. |
入库方式： OAI收割
来源：长春应用化学研究所
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