MULTIREFERENCE

作品数：7被引量：2H指数：1
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相关机构：国家汽车质量监督检验中心更多>>
相关期刊：《Science China Chemistry》《Chinese Physics B》《Chinese Journal of Chemistry》《CCS Chemistry》更多>>
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Acceptor-Type Singlet Fission Material Based on Strong Absorption Tetracyanothienoquinoid Skeleton
《CCS Chemistry》2024年第9期2142-2149,共8页Senhao Wang Xiang-Yang Liu Mengfan Zhang Long Wang Ganglong Cui Hongbing Fu Jiannian Yao 
supported by the National Natural Science Foundation of China(NSFC,grant no.22005210);by the Fundamental Research Program of Shanxi Province,China(grant nos.202203021224004 and 20210302124469).
The practical efficiency of singlet fission(SF)-based photovoltaic devices is still far from satisfactory due to the limited scope of SF materials suitable for device application and the scarcity of schemes available ...
关键词：singlet fission ACCEPTOR quinoidal skeleton mutiexciton state multireference calculation transient spectroscopy 
Accurate all-electron calculation on the vibrational and rotational spectra of ground states for O2 and its ions
《Chinese Physics B》2019年第7期193-197,共5页Qiao-Xia Wang Yu-Min Wang Ri Ma Bing Yan 
Project supported by the National Key Research and Development Program of China(Grant No.2017YFA0403300);the National Natural Science Foundation of China(Grant Nos.91750104,11574114,and 11874177);the Natural Science Foundation of Jilin Province,China(Grant No.20160101332JC)
The potential energy curves, spectroscopic constants, and low-lying vibration–rotation levels of ground-state O2 and its cation O2+ and anion O2- were calculated with the explicitly correlated multireference configur...
关键词：O2 molecule/molecular ion explicitly correlated MULTIREFERENCE configuration interaction SPECTROSCOPIC constant vibration–rotation spectrum 
Multireference calculations on low-lying states and the X^3 Π_u -~3 Π_g absorption spectra of indium dimers
《Chinese Physics B》2013年第4期227-231,共5页周凌松 闫冰 金明星 
Project supported by the National Magnetic Confinement Fusion Science Program of China (Grant No. 2010GB104003);the Fundamental Research Funds for the Central Universities (Grant No. 450060481375)
Multireference configuration interaction calculations are carried out on 11 Λ–S low-lying electronic states of indium dimers. The states are investigated with spin–orbit pseudopotentials via the state-interacting m...
关键词：indium dimer spin-orbit coupling spectroscopic constants transition dipole moment 
Multireference calculation of lifetime of A^2Π_u state in nitrogen-molecule cation
《Chinese Physics B》2010年第3期281-283,共3页闫冰 冯伟 
Project supported by the National Natural Science Foundation of China(Grant No. 10604022)
This paper utilizes multireference configuration interaction theory to calculate the lifetime of A2Пu state for nitrogen molecular ion N2＋. It obtains the transition moment function for A2Пu →X2∑g＋, Franck-Condo...
关键词：LIFETIME Franck Condon factor nitrogen molecular ion 
Comparison of some multireference electronic structure methods in illustrative applications
《Science China Chemistry》2010年第2期289-296,共8页SHEN Jun LI ShuHua 
supported by the National Natural Science Foundation of China (Grant Nos. 20625309 and 20833003);the National Basic Research Program (Grant No. 2004CB719901);the China Postdoctoral Science Foundation (Grant No. 200904501069)
The performances of several multireference electronic structure methods including complete active space self-consistent field (CASSCF)-based second-order perturbation theory (CASPT2), multireference configuration inte...
关键词：MULTIREFERENCE block correlated coupled cluster CASPT2 MR-CISD 
Theoretical study on the size consistency of the second and third order energies of the multireference perturbation theory被引量：2
《Science China Chemistry》2007年第4期483-487,共5页CHEN FeiWu Department of Chemistry, University of Science and Technology Beijing, Beijing 100083, China (email: chenfeiwu@sas.ustb.edu.cn) 
Supported by the National Natural Science Foundation of China (Grant No. 20473011);the University of Science and Technology Beijing (Grant No. 00007414);the Ministry of Education of China (Grant No. 11140036)
The size consistency of the second and third order energies of the multireference perturbation theory(Chen F, Davidson E, Iwata S. Int J Quant Chem, 2002, 86: 256) is investigated theoretically with a su-per-molecular...
关键词：size CONSISTENCY MULTIREFERENCE PERTURBATION theory 
Multireference Calculation of the Photodissociation of Benzyl Chloride
《Chinese Journal of Chemistry》2007年第2期145-148,共4页曹军 刘亚军 方维海 
Project supported by the National Natural Science Foundation of China （Nos. 20472011, 20673012） and the Major State Basic Research Development Programs （Nos. 2004CB719903, 2002CB613406）.
The photodissociation mechanism of benzyl chloride （BzCl） under 248 nm has been investigated by the complete active space SCF （CASSCF） method by calculating the geometries of the ground （S0） and lower excited st...
关键词：benzyl chloride excited state PHOTODISSOCIATION CASSCF 
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