Low-lying electronic states and molecular structure of FeO2 and FeO2- | |
Cao, ZX ; Cao ZX(曹泽星) ; Duran, M ; Sola, M | |
1998-04-02 | |
英文摘要 | An ab initio theoretical study on the structures, molecular bonding and harmonic vibrational frequencies of the low-lying electronic states of FeO2 and FeO2- has been carried out at the HF, MP2 and CCSD(T) levels of theory with the MIDI* and TZV* basis sets. For FeO2, the properties of the ground state strongly depend on the level of the calculation. At the UHF level, the inserted linear dioxide B-3(1) stare (C-2v subgroup notation) in D-infinity h symmetry is found to be the most stable state. The inclusion of correlation energy by means of the MP2 and CCSD(T) methods results in an inserted dioxide (1)A(1) state in C-2v symmetry as the lowest energy state. For FeO2-, the inserted linear dioxide (6)A(2g) State (in D-4h subgroup notation) is the ground state at the HF, MP2 and CCSD(T) levels of theory with the TZV* basis set. Other stable and first order saddle points with possible side-on, end-on and inserted structures have been located on the potential energy hypersurfaces of FeO2 and FeO2-. (C) 1997 Elsevier Science B.V. |
语种 | 英语 |
出版者 | ELSEVIER SCIENCE BV |
内容类型 | 期刊论文 |
源URL | [http://dx.doi.org/10.1016/S0009-2614(97)00686-6] |
专题 | 化学化工-已发表论文 |
推荐引用方式 GB/T 7714 | Cao, ZX,Cao ZX,Duran, M,et al. Low-lying electronic states and molecular structure of FeO2 and FeO2-[J],1998. |
APA | Cao, ZX,曹泽星,Duran, M,&Sola, M.(1998).Low-lying electronic states and molecular structure of FeO2 and FeO2-.. |
MLA | Cao, ZX,et al."Low-lying electronic states and molecular structure of FeO2 and FeO2-".(1998). |
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