【摘要】 本工作采用LANL2DZ赝势基组、B3LYP方法对Hg_mSe_n(m=1,2,3,n=1,2)分子离子团簇微观结构和电子性质进行了opt、Freq、NBO计算,用TDDFT计算吸收光谱,得到了基态结构、电子性质、Eb、Eg、偶极矩等微观性质,并分析了前沿分子轨道特征、高精度指认了全部简谐振动模式、吸收光谱性质.结果表明:当m+n=1~3时,以线型和角型为基态稳定构型,而m+n为4~5时,环状为基态稳定构型,分子团簇稳定性顺序:HgSe2>Hg3Se2>Hg2Se2>Hg2Se>HgSe,各团簇分子离子间稳定性规律均为负离子>中性>正离子.FMO分析一致确定HgmSen(m=1,2,3,n=1,2)分子团簇导电性良好,电子跃迁能力:HgSe2>Hg2Se>HgSe>Hg2Se2>Hg3Se2.各团簇不同的最大吸收波长相互间关联和规律性不强,出现不同程度的红移或蓝移.HgSe2团簇较其它表现出最大Eb、最小Eg、最大λmax.本结果可为今后实验应用研究提供重要参考预测价值,有助于深入理解实验现象的本质及更好认识大块凝聚物质的某些性质和规律.更多还原

【Abstract】 This work has been carried out the structure optimization,the natural key atomic orbital and frequency calculation and absorption spectrum of HgmSen(m=1,2,3,n=1,2)moleculars and ions clusters by using the LANL2 DZ pseudo-potential basis sets,B3 LYP and TDDFT method.The microscopic properties of HgmSen(m=1,2,3,n=1,2)moleculars and ions clusters’ ground state have been got,such as geometric structures,electronic properties,Eb,Eg,dipole moment,etcetera.Furthermore,frontier molecular orbital characteristics,absorption spectroscopy properties,High precision to identify all the simple harmonic vibration mode of the troupe cluster has been analysed systemically.The results show that:the ground state structure of HgmSen(m+n=1~3)is linear and angle,HgmSen(m+n=4~5)is the ringlike structure,and stable order is HgSe2>Hg3Se2>Hg2Se2>Hg2Se>HgSe,HgmSe-n>HgmSen>HgmSe+n.FMO analysis identified clusters good conductivity for HgmSen(m=1,2,3,n=1,2),ability order of the electronic transition is HgSe2>Hg2Se>HgSe>Hg2Se2>Hg3Se2.The correlation and regularity is not strong for maximum absorption wavelength of clusters,there are different degrees of red shift or blue shift.There are maximum Ebandλmaxand minimum Eg for HgSe2 than other clusters.The results can provide an important predictive value reference for future experimental research,the essence and the better help us to understand the experimental phenomena and laws of some properties of bulk condensed matter.更多还原