Electronic structure calculations of low-lying electronic states of O-3

doi:10.1039/c0cp01300e

	Electronic structure calculations of low-lying electronic states of O-3
	Han, Huixian 2,3; Suo, Bingbing 1; Xie, Daiqian 3; Lei, Yibo 4; Wang, Yubin 1; Wen, Zhenyi 1,4
刊名	PHYSICAL CHEMISTRY CHEMICAL PHYSICS
	2011
卷号	13 页码:2723-2731
ISSN号	1463-9076
DOI	10.1039/c0cp01300e
英文摘要	Configuration-based multi-reference second order perturbation theory (CB-MRPT2) and multi-reference configuration interaction with single and double excitations (MRCISD) have been used to calculate the bending and dissociation potential energy curves (PECs) of ozone. Based on these PECs, equilibrium structures, vertical and adiabatic transition energies of the ground state and several low-lying excited states, as well as intersections and avoided crossings among the states displayed on the PECs are investigated. The energy separation of the open and ring structures and the dissociation energy of the ground state (X) over tilde (1)A(1) are determined by reference-selected MRCISD. Furthermore, one-dimensional cuts along the dissociation reaction coordinate for the lowest four electronic states of O-3 with (1)A' symmetry and possible pre-dissociations are studied. The Hartley band may be pre-dissociable, and the pre-dissociation limit is found to be 3871 cm(-1), which corresponds to symmetric stretching quanta n(ss) approximate to 6.
资助项目	National High Technical Development Project (863 project) Foundation[2006AA01A119] ; National Science Foundation of China[10947182] ; National Science Foundation of China[10747006] ; National Science Foundation of China[21003100] ; National Science Foundation of China[20725312] ; National Science Foundation of China[91021010] ; National Science Foundation of Shanxi[2010JM1001] ; National Science Foundation of Shanxi[08JK471]
WOS关键词	POTENTIAL-ENERGY SURFACES ; HARTLEY BAND PHOTODISSOCIATION ; 2ND-ORDER PERTURBATION-THEORY ; NEAR-UV PHOTOLYSIS ; FIELD LASER-PULSES ; ABSORPTION-SPECTRUM ; OZONE PHOTODISSOCIATION ; EXCITED-STATES ; QUANTUM YIELDS ; HUGGINS BANDS
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	ROYAL SOC CHEMISTRY
WOS记录号	WOS:000286890500032
资助机构	National High Technical Development Project (863 project) Foundation ; National Science Foundation of China ; National Science Foundation of Shanxi
内容类型	期刊论文
源URL	[http://119.78.100.186/handle/113462/34687]
专题	中国科学院近代物理研究所
通讯作者	Suo, Bingbing
作者单位	1.NW Univ Xian, Inst Modern Phys, Xian 710069, Peoples R China 2.NW Univ Xian, Dept Phys, Xian 710069, Peoples R China 3.Nanjing Univ, Inst Theoret & Computat Chem, Key Lab Mesoscop Chem, Sch Chem & Chem Engn, Nanjing 210093, Peoples R China 4.NW Univ Xian, Sch Chem & Mat Sci, Xian 710069, Peoples R China
推荐引用方式 GB/T 7714	Han, Huixian,Suo, Bingbing,Xie, Daiqian,et al. Electronic structure calculations of low-lying electronic states of O-3[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2011,13:2723-2731.
APA	Han, Huixian,Suo, Bingbing,Xie, Daiqian,Lei, Yibo,Wang, Yubin,&Wen, Zhenyi.(2011).Electronic structure calculations of low-lying electronic states of O-3.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,13,2723-2731.
MLA	Han, Huixian,et al."Electronic structure calculations of low-lying electronic states of O-3".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 13(2011):2723-2731.