Structures and vibrational spectra of C-2 and LaC2+ clusters
文献类型：期刊论文
| 作者 | Wu ZJ ; Meng QB ; Zhang SY |
| 刊名 | chemical research in chinese universities
 |
| 出版日期 | 1998 |
| 卷号 | 14期号:2页码:179-183 |
| 关键词 | DENSITY-FUNCTIONAL THEORY CARBON CLUSTERS ELECTRON CORRELATION EXACT EXCHANGE MOLECULES FREQUENCIES STABILITY ATOMS IONS |
| ISSN号 | 1005-9040 |
| 中文摘要 | c-2 and lac2+ were studied using hartree-fock(hf), b3lyp (becke 3-paremeter-lee-yang-parr) density functional method, second-order moller-plesset perturbation (mp2) and coupled cluster singles and doubles with non-iterative triples(ccsd(t)) methods. the basis set employed was lanl1dz. geometries, vibrational frequencies and other quantities were reported. the results showed that for c-2, all the methods performed well for low spin state (singlet), while only hf and b3lyp remained so for high spin state (triplet). for lac2+, four isomers were presented and fully optimized. the results suggested that linear isomers with c-infinity v and d-infinity h symmetries were predicted to be saddle points on the energy surface for all the methods, while for isomers with c-2 upsilon and c-s symmetries, they were local minima except c-2 upsilon at b3lyp level, and were isoenergetic at hf, mp2 and ccsd(t) levels, near isoenergetic at b3lyp level. from the differences between homo and lumo, it is also known that the isomers with c-2 upsilon and c-s symmetries offer the largest values and therefore correspond to the most stable structure. for la-c bond lengths, b3lyp gives the shortest, the order is b3lyp |
| 收录类别 | SCI收录期刊论文 |
| 语种 | 英语 |
| WOS记录号 | WOS:000075281200014 |
| 公开日期 | 2010-11-04 |
| 源URL | [http://202.98.16.49/handle/322003/22791]  |
| 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. Structures and vibrational spectra of C-2 and LaC2+ clusters[J]. chemical research in chinese universities,1998,14(2):179-183. |
| APA | Wu ZJ,Meng QB,&Zhang SY.(1998).Structures and vibrational spectra of C-2 and LaC2+ clusters.chemical research in chinese universities,14(2),179-183. |
| MLA | Wu ZJ,et al."Structures and vibrational spectra of C-2 and LaC2+ clusters".chemical research in chinese universities 14.2(1998):179-183. |
入库方式： OAI收割
来源：长春应用化学研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。