Please wait a minute...
Chinese Physics, 2007, Vol. 16(12): 3675-3680    DOI: 10.1088/1009-1963/16/12/020
ATOMIC AND MOLECULAR PHYSICS Prev   Next  

Spin polarization effect for Co2 molecule

Yan Shi-Ying(阎世英)a)† and Bao Wen-Sheng(鲍文胜)b)
a College of Physical Science, Qingdao University, Qingdao 266071, China; b Normal College, Qingdao University, Qingdao 266071, China
Abstract  The density functional theory (DFT)(b3p86) of Gaussian 03 has been used to optimize the structure of the Co$_{2}$ molecule, a transition metal element molecule. The result shows that the ground state for the Co$_{2}$ molecule is a 7-multiple state, indicating a spin polarization effect in the Co$_{2}$ molecule. Meanwhile, we have not found any spin pollution because the wavefunction of the ground state is not mingled with wavefunctions of higher-energy states. So for the ground state of Co$_{2}$ molecule to be a 7-multiple state is the indicative of spin polarization effect of the Co$_{2}$ molecule, that is, there exist 6 parallel spin electrons in a Co$_{2}$ molecule. The number of non-conjugated electrons is the greatest. These electrons occupy different spacial orbitals so that the energy of the Co$_{2}$ molecule is minimized. It can be concluded that the effect of parallel spin in the Co$_{2}$ molecule is larger than the effect of the conjugated molecule, which is obviously related to the effect of electron d delocalization. In addition, the Murrell- Sorbie potential functions with the parameters for the ground state and the other states of the Co$_{2}$ molecule are derived. The dissociation energy $De$ for the ground state of Co$_{2}$ molecule is 4.0489eV, equilibrium bond length $R_{\rm e}$ is 0.2061 nm, and vibration frequency $\omega _{\rm e} $ is 378.13 cm$^{ - 1}$. Its diatomic molecule force constants $f_2$, $f_3$,  and $f_4$ are 2.4824 aJ$\cdot$nm$^{ - 2}$, -7.3451 aJ$\cdot$nm$^{ - 3}$, nd 11.2222 aJ$\cdot$nm$^{ - 4 }$respectively(1 aJ=$10^{-18}$ J). The other spectroscopic data for the ground state of Co$_{2}$ molecule $\omega_{\rm e}\chi _{\rm e}$, $B_{\rm e}$, and $\alpha_{\rm e}$ are 0.7202 cm$^{-1}$, 0.1347 cm$^{-1 }$, and 2.9120$\times $ 10$^{-1}$ cm$^{-1}$ respectively. And $\omega_{\rm e}\chi _{\rm e}$ is the non-syntonic part of frequency, $B_{\rm e}$ is the rotational constant, $\alpha_{\rm e}$ is revised constant of rotational constant for non-rigid part of Co$_2$ molecule. 
Keywords:  Co2      spin polarization      density functional theory      potential function  
Accepted manuscript online: 
PACS:  31.15.E-  
  33.15.Bh (General molecular conformation and symmetry; stereochemistry)  
  33.15.Fm (Bond strengths, dissociation energies)  
  33.15.Mt (Rotation, vibration, and vibration-rotation constants)  
  33.20.Sn (Rotational analysis)  
Fund: Project supported by the National Natural Science Foundation of China (Grant No 10647136).

Cite this article: 

Yan Shi-Ying(阎世英) and Bao Wen-Sheng(鲍文胜) Spin polarization effect for Co2 molecule 2007 Chinese Physics 16 3675

[1] Predicting novel atomic structure of the lowest-energy FenP13-n(n=0-13) clusters: A new parameter for characterizing chemical stability
Yuanqi Jiang(蒋元祺), Ping Peng(彭平). Chin. Phys. B, 2023, 32(4): 047102.
[2] 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.
[3] Plasmonic hybridization properties in polyenes octatetraene molecules based on theoretical computation
Nan Gao(高楠), Guodong Zhu(朱国栋), Yingzhou Huang(黄映洲), and Yurui Fang(方蔚瑞). Chin. Phys. B, 2023, 32(3): 037102.
[4] 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.
[5] Effects of π-conjugation-substitution on ESIPT process for oxazoline-substituted hydroxyfluorenes
Di Wang(汪迪), Qiao Zhou(周悄), Qiang Wei(魏强), and Peng Song(宋朋). Chin. Phys. B, 2023, 32(2): 028201.
[6] High-order harmonic generation of the cyclo[18]carbon molecule irradiated by circularly polarized laser pulse
Shu-Shan Zhou(周书山), Yu-Jun Yang(杨玉军), Yang Yang(杨扬), Ming-Yue Suo(索明月), Dong-Yuan Li(李东垣), Yue Qiao(乔月), Hai-Ying Yuan(袁海颖), Wen-Di Lan(蓝文迪), and Mu-Hong Hu(胡木宏). Chin. Phys. B, 2023, 32(1): 013201.
[7] First-principles study of a new BP2 two-dimensional material
Zhizheng Gu(顾志政), Shuang Yu(于爽), Zhirong Xu(徐知荣), Qi Wang(王琪), Tianxiang Duan(段天祥), Xinxin Wang(王鑫鑫), Shijie Liu(刘世杰), Hui Wang(王辉), and Hui Du(杜慧). Chin. Phys. B, 2022, 31(8): 086107.
[8] Adaptive semi-empirical model for non-contact atomic force microscopy
Xi Chen(陈曦), Jun-Kai Tong(童君开), and Zhi-Xin Hu(胡智鑫). Chin. Phys. B, 2022, 31(8): 088202.
[9] Half-metallicity induced by out-of-plane electric field on phosphorene nanoribbons
Xiao-Fang Ouyang(欧阳小芳) and Lu Wang(王路). Chin. Phys. B, 2022, 31(7): 077304.
[10] Current spin polarization of a platform molecule with compression effect
Zhi Yang(羊志), Feng Sun(孙峰), Deng-Hui Chen(陈登辉), Zi-Qun Wang(王子群), Chuan-Kui Wang(王传奎), Zong-Liang Li(李宗良), and Shuai Qiu(邱帅). Chin. Phys. B, 2022, 31(7): 077202.
[11] Exploration of structural, optical, and photoluminescent properties of (1-x)NiCo2O4/xPbS nanocomposites for optoelectronic applications
Zein K Heiba, Mohamed Bakr Mohamed, Noura M Farag, and Ali Badawi. Chin. Phys. B, 2022, 31(6): 067801.
[12] Collision site effect on the radiation dynamics of cytosine induced by proton
Xu Wang(王旭), Zhi-Ping Wang(王志萍), Feng-Shou Zhang(张丰收), and Chao-Yi Qian (钱超义). Chin. Phys. B, 2022, 31(6): 063401.
[13] First principles investigation on Li or Sn codoped hexagonal tungsten bronzes as the near-infrared shielding material
Bo-Shen Zhou(周博深), Hao-Ran Gao(高浩然), Yu-Chen Liu(刘雨辰), Zi-Mu Li(李子木),Yang-Yang Huang(黄阳阳), Fu-Chun Liu(刘福春), and Xiao-Chun Wang(王晓春). Chin. Phys. B, 2022, 31(5): 057804.
[14] Laser-induced fluorescence experimental spectroscopy and theoretical calculations of uranium monoxide
Xi-Lin Bai(白西林), Xue-Dong Zhang(张雪东), Fu-Qiang Zhang(张富强), and Timothy C Steimle. Chin. Phys. B, 2022, 31(5): 053301.
[15] Insights into the adsorption of water and oxygen on the cubic CsPbBr3 surfaces: A first-principles study
Xin Zhang(张鑫), Ruge Quhe(屈贺如歌), and Ming Lei(雷鸣). Chin. Phys. B, 2022, 31(4): 046401.
No Suggested Reading articles found!