Please wait a minute...
Chin. Phys. B, 2008, Vol. 17(12): 4481-4484    DOI: 10.1088/1674-1056/17/12/025
ATOMIC AND MOLECULAR PHYSICS Prev   Next  

The theoretical study on the potential energy curves for X1$\varSigma$+, A1$\varPi$ and C1$\varSigma$- states of SiO molecule

Xu Guo-Liang (徐国亮), Lü Wen-Jing (吕文静), Liu Yu-Fang (刘玉芳), Zhu Zun-Lue (朱遵略), Zhang Xian-Zhou (张现周), Sun Jin-Feng (孙金锋)
College of Physics & Information Engineering, Henan Normal University, Xinxiang 453007, China
Abstract  This paper applies the symmetry-adapted-cluster/symmetry-adapted-cluster configuration-interaction (SAC/SAC-CI) method to optimize the structures for X1$\Sigma$+, A1$\Pi$ and C1$\Sigma$- states of SiO molecule with the basis sets D95++, 6-311++G and 6-311++G**. Comparing the obtained results with the experiments, it gets the conclusion that the basis set 6-311++G** is most suitable for the optimal structure calculations of X1$\Sigma$+, A1$\Pi$ and C1$\Sigma$- states of SiO molecule. The whole potential energy curves for these electronic states are further scanned by using SAC/6-311++G** method for the ground state and SAC-CI/6-311++G** method for the excited states, then use a least square method to fit Murrell--Sorbie functions, at last the spectroscopic constants and force constants are calculated, which are in good agreement with the experimental data.
Keywords:  SAC/SAC-CI      SiO      potential energy function      spectroscopic constants  
Received:  18 March 2008      Revised:  09 June 2008      Accepted manuscript online: 
PACS:  31.50.Bc (Potential energy surfaces for ground electronic states)  
  31.15.A- (Ab initio calculations)  
  31.50.Df (Potential energy surfaces for excited electronic states)  
  33.15.Mt (Rotation, vibration, and vibration-rotation constants)  
Fund: Project supported by the Basic Research Program of Education Bureau of Henan Province of China (Grant No 2008A140006).

Cite this article: 

Xu Guo-Liang (徐国亮), Lü Wen-Jing (吕文静), Liu Yu-Fang (刘玉芳), Zhu Zun-Lue (朱遵略), Zhang Xian-Zhou (张现周), Sun Jin-Feng (孙金锋) The theoretical study on the potential energy curves for X1$\varSigma$+, A1$\varPi$ and C1$\varSigma$- states of SiO molecule 2008 Chin. Phys. B 17 4481

[1] Magneto-volume effect in FenTi13-n clusters during thermal expansion
Jian Huang(黄建), Yanyan Jiang(蒋妍彦), Zhichao Li(李志超), Di Zhang(张迪), Junping Qian(钱俊平), and Hui Li(李辉). Chin. Phys. B, 2023, 32(4): 046501.
[2] Precision measurement and suppression of low-frequency noise in a current source with double-resonance alignment magnetometers
Jintao Zheng(郑锦韬), Yang Zhang(张洋), Zaiyang Yu(鱼在洋), Zhiqiang Xiong(熊志强), Hui Luo(罗晖), and Zhiguo Wang(汪之国). Chin. Phys. B, 2023, 32(4): 040601.
[3] Tailoring of thermal expansion and phase transition temperature of ZrW2O8 with phosphorus and enhancement of negative thermal expansion of ZrW1.5P0.5O7.75
Chenjun Zhang(张晨骏), Xiaoke He(何小可), Zhiyu Min(闵志宇), and Baozhong Li(李保忠). Chin. Phys. B, 2023, 32(4): 048201.
[4] Lie symmetry analysis and invariant solutions for the (3+1)-dimensional Virasoro integrable model
Hengchun Hu(胡恒春) and Yaqi Li(李雅琦). Chin. Phys. B, 2023, 32(4): 040503.
[5] Effect of autaptic delay signal on spike-timing precision of single neuron
Xuan Ma(马璇), Yaya Zhao(赵鸭鸭), Yafeng Wang(王亚峰), Yueling Chen(陈月玲), and Hengtong Wang(王恒通). Chin. Phys. B, 2023, 32(3): 038703.
[6] Asymmetric image encryption algorithm based ona new three-dimensional improved logistic chaotic map
Guo-Dong Ye(叶国栋), Hui-Shan Wu(吴惠山), Xiao-Ling Huang(黄小玲), and Syh-Yuan Tan. Chin. Phys. B, 2023, 32(3): 030504.
[7] Prediction of one-dimensional CrN nanostructure as a promising ferromagnetic half-metal
Wenyu Xiang(相文雨), Yaping Wang(王亚萍), Weixiao Ji(纪维霄), Wenjie Hou(侯文杰),Shengshi Li(李胜世), and Peiji Wang(王培吉). Chin. Phys. B, 2023, 32(3): 037103.
[8] High-temperature ferromagnetism and strong π-conjugation feature in two-dimensional manganese tetranitride
Ming Yan(闫明), Zhi-Yuan Xie(谢志远), and Miao Gao(高淼). Chin. Phys. B, 2023, 32(3): 037104.
[9] Reconfigurable source illusion device for airborne sound using an enclosed adjustable piezoelectric metasurface
Yi-Fan Tang(唐一璠) and Shu-Yu Lin(林书玉). Chin. Phys. B, 2023, 32(3): 034306.
[10] Strain engineering and hydrogen effect for two-dimensional ferroelectricity in monolayer group-IV monochalcogenides MX (M =Sn, Ge; X=Se, Te, S)
Maurice Franck Kenmogne Ndjoko, Bi-Dan Guo(郭必诞), Yin-Hui Peng(彭银辉), and Yu-Jun Zhao(赵宇军). Chin. Phys. B, 2023, 32(3): 036802.
[11] Li2NiSe2: A new-type intrinsic two-dimensional ferromagnetic semiconductor above 200 K
Li-Man Xiao(肖丽蔓), Huan-Cheng Yang(杨焕成), and Zhong-Yi Lu(卢仲毅). Chin. Phys. B, 2023, 32(3): 037501.
[12] Ferroelectricity induced by the absorption of water molecules on double helix SnIP
Dan Liu(刘聃), Ran Wei(魏冉), Lin Han(韩琳), Chen Zhu(朱琛), and Shuai Dong(董帅). Chin. Phys. B, 2023, 32(3): 037701.
[13] Atomic-scale insights of indium segregation and its suppression by GaAs insertion layer in InGaAs/AlGaAs multiple quantum wells
Shu-Fang Ma(马淑芳), Lei Li(李磊), Qing-Bo Kong(孔庆波), Yang Xu(徐阳), Qing-Ming Liu(刘青明), Shuai Zhang(张帅), Xi-Shu Zhang(张西数), Bin Han(韩斌), Bo-Cang Qiu(仇伯仓), Bing-She Xu(许并社), and Xiao-Dong Hao(郝晓东). Chin. Phys. B, 2023, 32(3): 037801.
[14] A theoretical study of fragmentation dynamics of water dimer by proton impact
Zhi-Ping Wang(王志萍), Xue-Fen Xu(许雪芬), Feng-Shou Zhang(张丰收), and Xu Wang(王旭). Chin. Phys. B, 2023, 32(3): 033401.
[15] Impact of amplified spontaneous emission noise on the SRS threshold of high-power fiber amplifiers
Wei Liu(刘伟), Shuai Ren(任帅), Pengfei Ma(马鹏飞), and Pu Zhou(周朴). Chin. Phys. B, 2023, 32(3): 034202.
No Suggested Reading articles found!