Electronic structures of several small molecules and ions of Be and B
文献类型：期刊论文
| 作者 | Peng, Q; Zhai, GH; Wang, YB; Wen, ZY |
| 刊名 | ACTA CHIMICA SINICA
 |
| 出版日期 | 2003-09-01 |
| 卷号 | 61页码:1375-1381 |
| 关键词 | Be AMS potential energy curve MRCISD |
| ISSN号 | 0567-7351 |
| 英文摘要 | Electronic structure study of molecules containing B and Be is a useful tool to understand avoiding B-10 interference in measuring Be-10. with a small accelerator mass spectrometry (AMS) system. In this paper, the electronic structures of BF((1)Sigma(+)), BeF((2)Sigma(+)), HBO((1)A'), HBeO((2)Sigma(+)), HBeF((1)Sigma(+)), BBeB((1)A(1)), H2BO(B-2(2)), H3BO ((1)A'), BF- ((2)Pi), BeF-((1)Sigma(+)), HBO-((2)A'), HBeO-((1)Sigma(+)), HBeF- ((2)A'), BBeB-((2)A(1)), H2BO-((1)A(1)) and H3BO-((2)A') are calculated at the B3LYP/6-311 + + G(3df, 3pd) and G3 level. Besides, the potential energy curves of BeF((2)Sigma(+)), BeF-((1)Sigma(+)), BF((1)Sigma(+)), BF-((2)Pi), BF((3)Pi) and BF-((4)Sigma(-)) are constructed by CASSCF-MRCISD calculations. Stability of these molecules is discussed. The related results observed in measuring Be-10 are well explained. |
| WOS关键词 | AB-INITIO ; HBO |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000188245700007 |
| 出版者 | SCIENCE CHINA PRESS |
| 源URL | [http://119.78.100.186/handle/113462/39113]  |
| 专题 | 中国科学院近代物理研究所 |
| 通讯作者 | Peng, Q |
| 作者单位 | 1.NW Univ Xian, Dept Chem, Xian 710069, Peoples R China 2.NW Univ Xian, Inst Modern Phys, Xian 710069, Peoples R China |
| 推荐引用方式 GB/T 7714 | Peng, Q,Zhai, GH,Wang, YB,et al. Electronic structures of several small molecules and ions of Be and B[J]. ACTA CHIMICA SINICA,2003,61:1375-1381. |
| APA | Peng, Q,Zhai, GH,Wang, YB,&Wen, ZY.(2003).Electronic structures of several small molecules and ions of Be and B.ACTA CHIMICA SINICA,61,1375-1381. |
| MLA | Peng, Q,et al."Electronic structures of several small molecules and ions of Be and B".ACTA CHIMICA SINICA 61(2003):1375-1381. |
入库方式： OAI收割
来源：近代物理研究所
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