Permanent electric dipole moments of PtX (X = H, F, Cl, Br, and I) by the composite approach
文献类型：期刊论文
| 作者 | Deng, Dan; Lian, Yongqin; Zou, Wenli1 |
| 刊名 | CHEMICAL PHYSICS LETTERS
 |
| 出版日期 | 2017-11-16 |
| 卷号 | 688页码:33-36 |
| 关键词 | Permanent electric dipole moment Coupled cluster Complete basis set Composite approach Spin-orbit coupling |
| ISSN号 | 0009-2614 |
| DOI | 10.1016/j.cplett.2017.09.048 |
| 英文摘要 | Using the FPD composite approach of Peterson et. al. we calculate the permanent electric dipole moments of PtX (X = H, F, Cl, Br, and I) at the equilibrium geometries of their ground states. The dipole moment of PtF is estimated to be 3.421 Debye, being very close to the experimental value of 3.42(6) Debye. This research also suggests the ordering of dipole moments of PtX being proportional to the electronegativity of X. (C) 2017 Elsevier B.V. All rights reserved. |
| WOS关键词 | CORRELATED MOLECULAR CALCULATIONS ; CONSISTENT BASIS-SETS ; GAUSSIAN-BASIS SETS ; THERMOCHEMICAL PROPERTIES ; POTENTIAL-ENERGY ; WAVE-FUNCTIONS ; PREDICTION ; SURFACES ; STATES |
| 资助项目 | National Natural Science Foundation of China[NSFC 21673175] ; Double First-Class University Construction Project of Northwest University |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000413039700006 |
| 出版者 | ELSEVIER SCIENCE BV |
| 资助机构 | National Natural Science Foundation of China ; Double First-Class University Construction Project of Northwest University |
| 源URL | [http://119.78.100.186/handle/113462/45837]  |
| 专题 | 中国科学院近代物理研究所 |
| 通讯作者 | Zou, Wenli |
| 作者单位 | 1.Northwest Univ, Inst Modern Phys, Xian 710127, Shaanxi, Peoples R China 2.Shaanxi Key Lab Theoret Phys Frontiers, Xian 710127, Shaanxi, Peoples R China |
| 推荐引用方式 GB/T 7714 | Deng, Dan,Lian, Yongqin,Zou, Wenli. Permanent electric dipole moments of PtX (X = H, F, Cl, Br, and I) by the composite approach[J]. CHEMICAL PHYSICS LETTERS,2017,688:33-36. |
| APA | Deng, Dan,Lian, Yongqin,&Zou, Wenli.(2017).Permanent electric dipole moments of PtX (X = H, F, Cl, Br, and I) by the composite approach.CHEMICAL PHYSICS LETTERS,688,33-36. |
| MLA | Deng, Dan,et al."Permanent electric dipole moments of PtX (X = H, F, Cl, Br, and I) by the composite approach".CHEMICAL PHYSICS LETTERS 688(2017):33-36. |
入库方式： OAI收割
来源：近代物理研究所
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