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

文献类型：期刊论文

作者Han, Huixian2,3; Suo, Bingbing1; Xie, Daiqian3; Lei, Yibo4; Wang, Yubin1; Wen, Zhenyi1,4
刊名PHYSICAL CHEMISTRY CHEMICAL PHYSICS
出版日期2011
卷号13页码:2723-2731
ISSN号1463-9076
DOI10.1039/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.
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
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研究方向Chemistry ; Physics
语种英语
WOS记录号WOS:000286890500032
出版者ROYAL SOC CHEMISTRY
资助机构National High Technical Development Project (863 project) Foundation ; National Science Foundation of China ; National Science Foundation of Shanxi
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.

入库方式： OAI收割

来源：近代物理研究所

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