Structures and NLO Properties of Molecular Clusters with Alkali Metal Atom

Chem. J. Chinese Universities

• 研究论文 • Previous Articles Next Articles

Structures and NLO Properties of Molecular Clusters with Alkali Metal Atom

SUN Xiao-Ying, LI Zhi-Ru*, WU Di, SUN Chia-Chung, TANG Au-Chin

State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130021, China

Received:2006-04-26 Revised:1900-01-01 Online:2007-06-10 Published:2007-06-10
Contact: LI Zhi-Ru

Abstract

Abstract: By using ab initio calculation, three structures with all real frequencies were obtained for the Li(HF)_n(n=1—4) clusters. The dipole moments(μ), polarizabilities(α₀) and the first hyperpolarizabilities(β₀) of Li(HF)_n(n=2—4) were investigated at MP2/6-311++G(3df,3pd) level. The large first hyperpolarizabilities(β₀)(53710×10^-33—113270×10^-33 esu) were found. It is revealed that the contributions of Li polarized to α₀ and β₀ values are dominantive.

Key words: Ab initio calculation, Nonlinear optical(NLO) properties, Molecular clusters with alkali metal atom

CLC Number:

O641

TrendMD:

SUN Xiao-Ying, LI Zhi-Ru*, WU Di, SUN Chia-Chung, TANG Au-Chin. Structures and NLO Properties of Molecular Clusters with Alkali Metal Atom[J]. Chem. J. Chinese Universities, doi: .

[1]	FANG Sheng, LIU Jingjing, DUAN Xuemei, TAO Fuming, LIU Jingyao. Ab initio Calculation and Kinetic Investigation of Monacid-catalyzed Decomposition of Sulfurous Acid [J]. Chem. J. Chinese Universities, 2017, 38(8): 1390.
[2]	ZHAO Shu-Tao, YAN Bing^*, LI Rui, GUO Qing-Qun, TIAN Chuan-Jin, LIAN Ke-Yan, PAN Shou-Fu. Spin-orbit ab intio Calculation Studies on C-I Bond Dissociation of C₂F₅I Molecule [J]. Chem. J. Chinese Universities, 2009, 30(1): 170.
[3]	ZHOU Xin¹, MENG Xuan-Yu¹, LI Ming-Xia², PAN Qing-Jiang², ZHANG Hong-Xing¹*. Theoretical Studies on the Spectroscopic Properties of N,N'-Bis(salicylidene)-1,2-ethylenediaminePt(Ⅱ) Complexes [J]. Chem. J. Chinese Universities, 2008, 29(6): 1239.
[4]	ZHANG Zhi-Jie, LÜ Zhong-Yuan^*, LI Ze-Sheng, SUN Chia-Chung. Theoretical Studies on Conformational Distribution of Poly(vinylidene choloride [J]. Chem. J. Chinese Universities, 2008, 29(11): 2273.
[5]	WANG Su-Wen¹, LI An-Yong¹*, TAN Hong-Wei². Theoretical Study on Red and Blue Shifting Hydrogen Bonding Between Pyridine and HCl, CHCl₃ [J]. Chem. J. Chinese Universities, 2007, 28(10): 1962.
[6]	XIONG Jie-Ming¹, GONG Liang-Fa¹*, LI Qian-Shu². Stability and Aromaticity of B₆X^-(X=N, P, As, Sb, Bi) Clusters [J]. Chem. J. Chinese Universities, 2007, 28(10): 1968.
[7]	LIN Qi-Jun, FENG Da-Cheng, MA Wan-Yong. Theoretical Studies on the C—H Bond Insertion Reaction of Carbenes with Ethers (Ⅱ) Insertion Reactions of CX₂(X=F, Cl) with Dimethylether [J]. Chem. J. Chinese Universities, 2000, 21(9): 1427.
[8]	XUE Ying, XIE Dai-Qian, YAN Guo-Sen . Ab Initio Study on the Vibrational Spectra of Chlorine Fluorosulfate(ClOSO₂F) [J]. Chem. J. Chinese Universities, 1999, 20(7): 1102.
[9]	XU Xue-Jun, XUE Ying, XIE Dai-Qian, YAN Guo-Sen . Studies on Vibrational Spectra and Normal Coordinate Analysis of Hexabrominedisilane [J]. Chem. J. Chinese Universities, 1999, 20(6): 941.
[10]	ZOU Jian-Wei, LI Jiang-Bo, ZHU Long-Guan, YU Qing-Sen, LIN Rui-Sen . Theoretical Calculations of the Tautomeric Equilibrium in 3-X-2(1H)-Pyridones [J]. Chem. J. Chinese Universities, 1999, 20(11): 1784.
[11]	LIN Qi-Jun, FENG Da-Cheng, WANG Huan-Jie, CAI Zheng-Ting . Theoretical Studies on the C-H Bond Insertion Reaction of Carbenes with Ethers(Ⅰ)--Insertion Reaction of Carbene with Dimethyl Ether [J]. Chem. J. Chinese Universities, 1999, 20(11): 1750.
[12]	LÜ Xin, XU Xin, WANG Nan-Qin, ZHANG Qian-Er . Coordination Number Principle for Cluster Modeling of Metal Oxides —— Ab initio Cluster Modeling of CO Chemisorption on ZnO [J]. Chem. J. Chinese Universities, 1998, 19(5): 783.
[13]	WANG Yi-Gui, SUN Chang-Jun, DENG Cong-Hao. Ab Initio Studies of Lithium Ethenolate [J]. Chem. J. Chinese Universities, 1998, 19(3): 424.
[14]	FENG Da-Cheng, FENG Sheng-Yu, DENG Cong-Hao. A Theoretical Study on the Addition Reaction of Silylenoid H₂SiLiF and Ethylene [J]. Chem. J. Chinese Universities, 1996, 17(7): 1108.
[15]	WU Nian-Ci, FEI Jin-Hua, CAI Guo-Qiang, YU Qing-Sen. Ab Initio Study on the Structures and Stability of OCH＝CHR(R=H,BH₂,CN,F,OH,NH₂)Radical [J]. Chem. J. Chinese Universities, 1996, 17(2): 282.

Structures and NLO Properties of Molecular Clusters with Alkali Metal Atom

PDF (PC)

Knowledge

Cited

Abstract

Cite this article

share this article

References

Related Articles 15

Recommended Articles

Metrics

Comments