Investigations of spectroscopic parameters and molecular constants for X^1Σ_g^+, w^3△_u, and W^1△_u electronic states of P_2 molecule

作     者：Wang Jie-Min Feng Heng-Qiang Sun Jin-Feng Shi De-Heng 王杰敏;冯恒强;孙金锋;施徳恒

作者机构：Department of Physics&Electronic InformationLuoyang Normal CollegeLuoyang 471022China College of Physics&Information EngineeringHenan Normal UniversityXinxiang 453007China 

出 版 物：《Chinese Physics B》 (中国物理B（英文版）)

年 卷 期：2012年第21卷第2期

页      面：235-242页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 070304[理学-物理化学(含∶化学物理)] 08[工学] 0817[工学-化学工程与技术] 0805[工学-材料科学与工程（可授工学、理学学位）] 0703[理学-化学] 0704[理学-天文学] 

基　　金：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) 

主　　题：spectroscopic parameter molecular constant Davidson correction extrapolation 

摘      要：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） method followed by the highly accurate valence internally contracted multireference configuration interaction （MRCI） approach in conjunction with the correlation-consistent basis set in the valence range. The PECs of the electronic states involved are modified by the Davidson correction and extrapolated to the complete basis set （CBS） limit. With these PECs, the spectroscopic parameters of the three electronic states are determined and compared in detail with the experimental data. The comparison shows that excellent agreement exists between the present results and the available experimental data. The complete vibrational states are computed for the W3Au and WlAu electronic states when the rotational quantum number J equals zero and the vibrational level G（v）, the inertial rotation constant By, and the centrifugal distortion constant Dv of the first 30 vibrational states are reported, which accord well with the experimental data. The present results show that the two-point extrapolation scheme can obviously improve the quality of spectroscopic parameters and molecular constants.