Ab initio Study on the Nonlinear Optical Properties of (H2O)2 and (HCl)2

Chem. J. Chinese Universities ›› 2003, Vol. 24 ›› Issue (4): 675.

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Ab initio Study on the Nonlinear Optical Properties of (H₂O)₂ and (HCl)₂

WANG Yi^1,2, LI Zhi Ru¹, WU Di¹, HAO Xi Yun¹, ZHANG Man¹, CHU San Yang³, SUN Chia Chung¹

1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China;
2. Department of Basis, China Criminal Police College, Shenyang 110035, China;
3. Department of Chemistry, Taiwan Tsinghua University, Tsinchu 30043, China

Received:2002-03-20 Online:2003-04-24 Published:2003-04-24

Abstract

Abstract: The static dipole moments(μ₀), polarizabilities(α₀) and first hyperpolarizabilities (β₀) of (H₂O)₂ and (HCl)₂ dimers are investigated by means of ab initio methods with various basis sets, ADZ, ADZ+BF, ATZ, and ATZ+BF at MP2 level. Through analysis and comparison, we found that the results of the dimers are convergent when the basis sets are not less than ATZ and the electron correlation is important. In order to show the contributions from intermolecular interactions to nonlinear optical properties, the counterpoise method is applied. The calculated results show that the μ_z and β₀ values of hydrogen bonding dimers (H₂O)₂ and (HCl)₂ are smaller than those of the sums of the values of subsystems. In addition, for μ_z and β₀, the ratios of contribution from π type H bond to that of the total intermolecular interactions in the β₀ properties are small.

Key words: Ab initio, Interaction nonlinear optical properties, (H₂O)₂, (HCl)₂

CLC Number:

O641

TrendMD:

WANG Yi, LI Zhi Ru, WU Di, HAO Xi Yun, ZHANG Man, CHU San Yang, SUN Chia Chung . Ab initio Study on the Nonlinear Optical Properties of (H₂O)₂ and (HCl)₂[J]. Chem. J. Chinese Universities, 2003, 24(4): 675.

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Ab initio Study on the Nonlinear Optical Properties of (H₂O)₂ and (HCl)₂

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