Theoretical investigation of LaC2 and LaC2+ clusters
文献类型：期刊论文
| 作者 | Wu ZJ ; Meng QB ; Zhang SY |
| 刊名 | theochem-journal of molecular structure
 |
| 出版日期 | 1998 |
| 卷号 | 431期号:1-2页码:165-172 |
| 关键词 | RADIATIVE TRANSITION-PROBABILITIES DENSITY-FUNCTIONAL THEORY CARBON CLUSTERS VIBRATIONAL FREQUENCIES EXACT EXCHANGE MOLECULES STATES ION C-2 PREDICTION |
| ISSN号 | 0166-1280 |
| 通讯作者 | wu zj |
| 中文摘要 | lac2 (with doublet and quartet states) and lac2+ (with singlet and triplet states) cluster have been studied by using the b3lyp (becke three-parameter/lee-yang-parr) density functional method and the hf (hartree-fock) method with lanlidz basis set. for each cluster, four possible isomers in c-2v, c-s, c-proportional to v and d-proportional to h symmetries have been investigated. the results indicate that structures in c-s symmetry are local minima in all cases and, in most cases (particularly for high spin states), our initial guess in c-s symmetry converges to structures in c-2v symmetry. for the isomers in c-2v, c-proportional to v and d-proportional to h symmetries, local minima were found to be dependent on the method and spin state. the two clusters may also exist as linear chains. the ordering of the binding energies for the isomers in all spin states is c-s similar to c-2v < c-proportional to v < d-proportional to h. the ionization potential of lac2 is reported as well. (c) 1998 elsevier science b.v. |
| 收录类别 | SCI收录期刊论文 |
| 语种 | 英语 |
| WOS记录号 | WOS:000073074900015 |
| 公开日期 | 2010-11-04 |
| 源URL | [http://202.98.16.49/handle/322003/22981]  |
| 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 LaC2 and LaC2+ clusters[J]. theochem-journal of molecular structure,1998,431(1-2):165-172. |
| APA | Wu ZJ,Meng QB,&Zhang SY.(1998).Theoretical investigation of LaC2 and LaC2+ clusters.theochem-journal of molecular structure,431(1-2),165-172. |
| MLA | Wu ZJ,et al."Theoretical investigation of LaC2 and LaC2+ clusters".theochem-journal of molecular structure 431.1-2(1998):165-172. |
入库方式： OAI收割
来源：长春应用化学研究所
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