Structures and potential energy surfaces of lithium isocyanide and its isomers
文献类型：期刊论文
| 作者 | Wang, YB; Hong, XJ; Liu, J; Wen, ZY |
| 刊名 | JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
 |
| 出版日期 | 1996-09-30 |
| 卷号 | 369页码:173-182 |
| 关键词 | ab initio calculation lithium isocyanide potential energy surface |
| ISSN号 | 0166-1280 |
| 英文摘要 | In this paper the optimized geometries for lithium isocyanide and its isomers are reported by MRCISD calculations. The order of stabilities is found to be LiNC > LiCN > LiCN(T). A Sorbie-Murrell potential energy surface of the tri-atomic system is studied based on approximately 500 MRCISD calculations. The three stable structures and two saddle structures are searched out along a minimum energy path on the PES. The local fitting to power functions are also studied and thus the harmonic vibrational frequencies can be determined for the three isomers. |
| WOS关键词 | ELECTRONIC-STRUCTURE ; CYANIDE ; LINC ; LICN |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:A1996WB09100018 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://119.78.100.186/handle/113462/46775]  |
| 专题 | 中国科学院近代物理研究所 |
| 作者单位 | NW UNIV XIAN, INST MODERN PHYS, XIAN 710069, PEOPLES R CHINA |
| 推荐引用方式 GB/T 7714 | Wang, YB,Hong, XJ,Liu, J,et al. Structures and potential energy surfaces of lithium isocyanide and its isomers[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,1996,369:173-182. |
| APA | Wang, YB,Hong, XJ,Liu, J,&Wen, ZY.(1996).Structures and potential energy surfaces of lithium isocyanide and its isomers.JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,369,173-182. |
| MLA | Wang, YB,et al."Structures and potential energy surfaces of lithium isocyanide and its isomers".JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 369(1996):173-182. |
入库方式： OAI收割
来源：近代物理研究所
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