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	Theoretical study on the electronic spectra of cis-HOOOH and trans-HOOOH
	Wang Lian-Bin ; Wu Wen-Peng ; Zhang Jing-Lai ; Cao Ze-Xing ; Cao ZX(曹泽星)
	2006-09
关键词	DFT CASPT2 HOOOH transition state electronic spectra
英文摘要	Equilibrium geometries of cis-HOOOH and trans-HOOOH have been investigated using the density functional theory (DFT), complete active space self-consistent-field (CASSCF), and coupled cluster with single and double replacement (CCSD) approaches. The harmonic vibrational frequencies on the optimized geometries were calculated using the DFT theory. The potential energy curve of the isomerization between the trans-HOOOH and cis-HOOOH was obtained by DFT calculations. Time-dependent density functional theory (TD-DFT) and complete active space perturbation theory of second order (CASPT2) calculations have been performed to obtain the vertical excitation energies of selected low-lying singlet and triplet excited states. Computed results show that: (1) trans-isomer is more stable than cis-isomer; (2) there are two pathways of the conversion between the trans-HOOOH and cis-HOOOH; (3) the vertical excitation energies of the lowest singlet and triplet excited states in trans-HOOOH are lower than those in cis-isomer; (4) in the singlet excited states, 2(1)A state in trans-HOOOH and 2(1)A" state in cis-HOOOH have the longest lifetimes of 2.07x10(-5) s and 1.44x10(-5) s with the excitation energies of 165.52 and 167.43 nm, respectively.
语种	英语
出版者	PEKING UNIV PRESS
内容类型	期刊论文
源URL	[http://dx.doi.org/doi:10.1016/S1872-1508(06)60048-X]
专题	化学化工－已发表论文
推荐引用方式 GB/T 7714	Wang Lian-Bin,Wu Wen-Peng,Zhang Jing-Lai,et al. Theoretical study on the electronic spectra of cis-HOOOH and trans-HOOOH[J],2006.
APA	Wang Lian-Bin,Wu Wen-Peng,Zhang Jing-Lai,Cao Ze-Xing,&曹泽星.(2006).Theoretical study on the electronic spectra of cis-HOOOH and trans-HOOOH..
MLA	Wang Lian-Bin,et al."Theoretical study on the electronic spectra of cis-HOOOH and trans-HOOOH".(2006).

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