Please wait a minute...
Chinese Physics, 2006, Vol. 15(12): 2928-2933    DOI: 10.1088/1009-1963/15/12/027
ATOMIC AND MOLECULAR PHYSICS Prev   Next  

Ab initio calculations of accurate dissociation energy and analytic potential energy function for the second excited state B1$\Pi$ of 7LiH

Shi De-Heng(施德恒)a) b) c)†, Liu Yu-Fang(刘玉芳)b), Sun Jin-Feng(孙金锋)b) c), Zhu Zun-Lüe(朱遵略)b) c) and Yang Xiang-Dong(杨向东)c)
a College of Physics & Electronic Engineering, Xinyang Normal University, Xinyang 464000, China; b College of Physics & Information Engineering, Henan Normal University, Xinxiang 453007, China; c Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China
Abstract  The reasonable dissociation limit of the second excited singlet state B1$\Pi$ of 7LiH molecule is obtained. The accurate dissociation energy and equilibrium geometry of the B1$\Pi$ state are calculated using a symmetry-adapted-cluster configuration--interaction method in full active space. The whole potential energy curve for the B1$\Pi$ state is obtained over the internuclear distance ranging from about 0.10nm to 0.54nm, and has a least-square fit to the analytic Murrell--Sorbie function form. The vertical excitation energy is calculated from the ground state to the B1$\Pi$ state and compared with previous theoretical results. The equilibrium internuclear distance obtained by geometry optimization is found to be quite different from that obtained by single-point energy scanning under the same calculation condition. Based on the analytic potential energy function, the harmonic frequency value of the B1$\Pi$ state is estimated. A comparison of the theoretical calculations of dissociation energies, equilibrium interatomic distances and the analytic potential energy function with those obtained by previous theoretical results clearly shows that the present work is more comprehensive and in better agreement with experiments than previous theories, thus it is an improvement on previous theories.
Keywords:  ab initio calculation      dissociation energy      analytic potential energy function  
Received:  23 June 2006      Revised:  10 July 2006      Accepted manuscript online: 
PACS:  33.15.Fm (Bond strengths, dissociation energies)  
  31.15.A- (Ab initio calculations)  
  31.50.Df (Potential energy surfaces for excited electronic states)  
  33.15.Bh (General molecular conformation and symmetry; stereochemistry)  
  33.15.Dj (Interatomic distances and angles)  
Fund: Project supported by the National Natural Science Foundation of China (Grant No~10174019), Henan Innovation for University Prominent Research Talents (2006KYCX002) and the Natural Science Foundation of Henan Province, China (Grant No~2006140008).

Cite this article: 

Shi De-Heng(施德恒), Liu Yu-Fang(刘玉芳), Sun Jin-Feng(孙金锋), Zhu Zun-Lüe(朱遵略) and Yang Xiang-Dong(杨向东) Ab initio calculations of accurate dissociation energy and analytic potential energy function for the second excited state B1$\Pi$ of 7LiH 2006 Chinese Physics 15 2928

[1] Discontinuous transition between Zundel and Eigen for H5O2+
Endong Wang(王恩栋), Beien Zhu(朱倍恩), Yi Gao(高嶷). Chin. Phys. B, 2020, 29(8): 083101.
[2] Accurate double many-body expansion potential energy surface of HS2(A2A') by scaling the external correlation
Lu-Lu Zhang(张路路), Yu-Zhi Song(宋玉志), Shou-Bao Gao(高守宝), Yuan Zhang(张媛), Qing-Tian Meng(孟庆田). Chin. Phys. B, 2016, 25(5): 053101.
[3] Atomic-scale simulations of material behaviors and tribology properties for BCC metal film
H D Aristizabal, P A Parra, P López, E Restrepo-Parra. Chin. Phys. B, 2016, 25(1): 010204.
[4] Ab initio path-integral molecular dynamics and the quantum nature of hydrogen bonds
Yexin Feng(冯页新), Ji Chen(陈基), Xin-Zheng Li(李新征), Enge Wang(王恩哥). Chin. Phys. B, 2016, 25(1): 013104.
[5] Theoretical studies on a series of nitroaliphatic energetic compounds
Zeng Hui (曾晖), Zhao Jun (赵俊). Chin. Phys. B, 2014, 23(6): 063103.
[6] Quantum chemical calculations of bond dissociation energies for COOH scission and electronic structure in some acids
Zeng Hui (曾晖), Zhao Jun (赵俊), Xiao Xun (肖循). Chin. Phys. B, 2013, 22(2): 023301.
[7] Ab initio study of H and He migrations in β-phase Sc, Y, and Er hydrides
Chen Ru-Cheng(陈汝承), Yang Li(杨莉), Dai Yun-Ya(代云雅), Zhu Zi-Qiang(朱自强), Peng Shu-Ming(彭述明), Long Xing-Gui(龙兴贵), Gao Fei(高飞), and Zu Xiao-Tao(祖小涛) . Chin. Phys. B, 2012, 21(5): 056601.
[8] Electronic and magnetic structures of V-doped zinc blende Zn1-xVxNyO1-y and Zn1-xVxPyO1-y
N. Mamouni, M. Belaiche, A. Benyoussef, A. El Kenz, H. Ez-Zahraouy, M. Loulidi, E. H. Saidi and E. K. Hlil . Chin. Phys. B, 2011, 20(8): 087504.
[9] Accurate studies on the full vibrational energy spectra and molecular dissociation energies for some electronic states of halogen molecule
Lü Jian-Liang(吕建良), Ren Wei-Yi(任维义), Xu Ping-Chuan(徐平川), and Chen Tai-Hong(陈太红). Chin. Phys. B, 2011, 20(2): 023102.
[10] Study on spectroscopic parameters and molecular constants of HCl(X1+) molecule by using multireference configuration interaction approach
Zhang Xiao-Niu(张小妞), Shi De-Heng(施德恒), Zhang Jin-Ping(张金平), Zhu Zun-Lüe(朱遵略), and Sun Jin-Feng(孙金锋). Chin. Phys. B, 2010, 19(5): 053401.
[11] Relativistic density functional investigation of UX6 (= F, Cl, Br and I)
Zhang Yun-Guang(张云光) and Li Yu-De(李育德). Chin. Phys. B, 2010, 19(3): 033302.
[12] Investigation of hydrogen bonding in neat dimethyl sulfoxide and binary mixture (dimethyl sulfoxide + water) by concentration-dependent Raman study and ab initio calculation
Ouyang Shun-Li(欧阳顺利), Wu Nan-Nan(吴楠楠), Liu Jing-Yao(刘靖尧),Sun Cheng-Lin(孙成林), Li Zuo-Wei(里佐威), and Gao Shu-Qin(高淑琴). Chin. Phys. B, 2010, 19(12): 123101.
[13] Accurate studies of dissociation energies and vibrational energies on alkali metals
Liu Xiu-Ying(刘秀英), Sun Wei-Guo(孙卫国), and Fan Qun-Chao(樊群超) . Chin. Phys. B, 2008, 17(6): 2048-2061.
[14] Ab initio calculation of the growth of Te nanorods and Bi2Te3 nanoplatelets
Tian Xiao-Qing(田晓庆), Du Shi-Xuan(杜世萱), and Gao Hong-Jun(高鸿钧) . Chin. Phys. B, 2008, 17(1): 286-289.
[15] Potential energy surfaces of ozone in the ground state
Shao Ju-Xiang(邵菊香), Zhu Zheng-He(朱正和), Huang Duo-Hui(黄多辉) Wang Jun(王君), Cheng Xin-Lu(程新路), and Yang Xiang-Dong(杨向东). Chin. Phys. B, 2007, 16(9): 2650-2655.
No Suggested Reading articles found!