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Investigations of spectroscopic parameters and molecular constants for X^1Σ_g^+, w^3△_u, and W^1△_u electronic states of P_2 molecule
《Chinese Physics B》2012年第2期235-242,共8页Wang Jie-Min Feng Heng-Qiang Sun Jin-Feng Shi De-Heng 
supported by the National Natural Science Foundation of China (Grant Nos.10874064 and 60777012);the Program for Science and Technology Innovation Talents in Universities of Henan Province,China (Grant No.2010HASTIT022);the Program for Science & Technology of Henan Province,China (Grant No.092300410189)
The potential energy curves （PECs） of three low-lying electronic states （X1 ∑g^＋, w^3 △u, and W1 △u） of P2 molecule are investigated using the full valence complete active space self-consistent field （CASSCF...
关键词：spectroscopic parameter molecular constant Davidson correction extrapolation 
Accurate ab initio study of low-lying electronic states of phosphorus nitride radical
《Chinese Physics B》2010年第11期340-346,共7页王杰敏 孙金锋 施德恒 
Project supported by the National Natural Science Foundation of China (Grant Nos. 10874064 and 60777012);the Program for Science and Technology Innovation Talents in Universities of Henan Province in China (Grant No. 2008HASTIT008);the Program for Science & Technology of Henan,China (Grant Nos. 092300410189)
This paper employs the highly accurate valence internally contracted multireference configuration interaction method to investigate the potential energy curves （PECs） for the ground state （X^1 ∑^＋） and two low-l...
关键词：PN radical potential energy curves spectroscopic constant molecular constants 
Theoretical investigations of spectroscopic parameters and molecular constants for electronic ground state of Cl_2 and its isotopes
《Chinese Physics B》2010年第10期236-244,共9页施德恒 张小妞 刘慧 朱遵略 孙金锋 
Project supported by the National Natural Science Foundation of China (Grant Nos. 10874064 and 60777012);the Program for Science and Technology Innovation Talents in Universities of Henan Province of China (Grant No. 2008HASTIT008);the Natural Science Foundation of Educational Bureau of Henan Province of China (Grant No. 2010B140013)
The potential energy curve of the C12 （X1∑g＋） is investigated by the highly accurate valence internally contracted multireference configuration interaction （MRCI） approach in combination with the largest correla...
关键词：isotope effect spectroscopic parameter molecular constant vibrational level 
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