The electron affinities of PF and PF2
文献类型：期刊论文
| 作者 | Gu, JD ; Chen, KX; Xie, YM; Schaefer, HF; Morris, RA; Viggiano, AA
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| 刊名 | JOURNAL OF CHEMICAL PHYSICS
 |
| 出版日期 | 1998-01-15 |
| 卷号 | 108期号:3页码:1050-1054 |
| ISSN号 | 0021-9606 |
| DOI | 10.1063/1.475466 |
| 文献子类 | Article |
| 英文摘要 | Theoretical investigations of the adiabatic electron affinities of PF and PF2 have been carried out. Large basis sets were used in this research, ranging from TZ2Pf+diff up to aug-cc-pVQZ. The theoretical methods applied here were Hartree-Fock self-consistent-held (SCF) theory, single and double excitation configuration interaction (CISD), single and double excitation coupled cluster (CCSD), and the CCSD(T) method, which adds perturbatively the connected triple excitations to the CCSD method. The results of this investigation show that three theoretical methods, DZP++ BHLYP, G2, and aug-cc-pVQZ CCSD(T) provide excellent agreement with each other for the adiabatic electron affinities of PF and PF2. The high level of theory used in this research suggests that the adiabatic electron affinity of PF is about 0.75 eV, and that of PF2 is about 0.76 eV. These predictions are in contrast to the experimental values of 3.4 eV (for PF) and 1.4-1.6 eV (for PF2). (C) 1998 American Institute of Physics. [S0021-9606(98)01703-6]. |
| WOS关键词 | UNITARY-GROUP-APPROACH ; GAUSSIAN-BASIS SETS ; MOLECULAR CALCULATIONS ; 2ND-ROW COMPOUNDS ; ROW ATOMS ; ENERGIES ; 1ST-ROW ; SERIES ; N=1-6 |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| 出版者 | AMER INST PHYSICS |
| WOS记录号 | WOS:000071487500027 |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/274860]  |
| 专题 | 新药研究国家重点实验室 中科院受体结构与功能重点实验室 |
| 通讯作者 | Gu, JD |
| 作者单位 | 1.Chinese Acad Sci, Shanghai Inst Mat Med, State Key Lab Drug Res, Shanghai 200031, Peoples R China 2.Univ Georgia, Ctr Computat Quantum Chem, Athens, GA 30602 USA 3.Phillips Lab, Geophys Directorate, Hanscom AFB, MA 01731 USA |
| 推荐引用方式 GB/T 7714 | Gu, JD,Chen, KX,Xie, YM,et al. The electron affinities of PF and PF2[J]. JOURNAL OF CHEMICAL PHYSICS,1998,108(3):1050-1054. |
| APA | Gu, JD,Chen, KX,Xie, YM,Schaefer, HF,Morris, RA,&Viggiano, AA.(1998).The electron affinities of PF and PF2.JOURNAL OF CHEMICAL PHYSICS,108(3),1050-1054. |
| MLA | Gu, JD,et al."The electron affinities of PF and PF2".JOURNAL OF CHEMICAL PHYSICS 108.3(1998):1050-1054. |
入库方式： OAI收割
来源：上海药物研究所
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