原子团簇P_(13)结构的密度泛函研究

使用分子建模软件设计出多种可能的P13团簇结构后,再用B3LYP密度泛函方法(6 31G 基组)进行几何优化和振动频率计算,得到了15种势能面上局域最小点结构(所有的振动频率均为正值),它们分别具有Cs和C2v对称性,原子团簇中的磷原子采用二或三配位成键.由楔状P8派生出的结构(Cs对称性)是最稳定的同分异体.从分子结构的几何形状上看,P8的楔状构型经常包含在P13的模型中,它是组成大分子磷原子的重要结构基元,可用来构造能量相对较低的大分子磷原子团簇

硫原子团簇负离子的螺旋结构

在使用B3LYP密度泛函进行几何构型优化和振动频率计算得到的硫原子团簇负离子的结构中,分子的总能量最低的S9- 到 S13-的同分异构体呈螺旋状构型。另外也计算了螺旋状的Sn- (n = 14~20)的结构。大多数的的硫负离子是链状结构,这与相应中性硫原子团簇的环状构型完全不同

中国海及邻近区域碳库与通量综合分析

中国海总面积约470万平方公里,纵跨热带、亚热带、温带、北温带等多个气候带.其中,南海北依\"世界第三极\"青藏高原、南邻\"全球气候引擎\"西太平洋暖池,东海拥有全球最宽的陆架之一,跨陆架物质运输显著,黄海是冷暖流交汇区域,渤海则是受人类活动高度影响的内湾浅海.中国海内有长江、黄河、珠江等大河输入,外邻全球两大西边界流之一的黑潮.这些鲜明的特色赋予了中国海碳储库和通量研究的典型代表意义.文章从不同海区（渤海、黄海、东海、南海）、不同界面（陆-海、海-气、水柱-沉积物、边缘海-大洋等）,以及不同生态系统（红树林、盐沼湿地、海草床、海藻养殖、珊瑚礁、水柱生态系统等）多层面对海洋碳库与通量进行了较系统地综合分析,初步估算了各个碳库的储量与不同碳库间的通量.就海气通量而言,渤海向大气中释放CO2约0.22Tg Ca-1,黄海吸收CO2约1.15Tg Ca-1,东海吸收CO2约6.92～23.30Tg Ca-1,南海释放CO2约13.86～33.60Tg Ca-1.如果仅考虑海-气界面的CO2交换,中国海总体上是大气CO2的\"源\",净释放量约6.01～9.33Tg Ca-1.这主要是由于河流输入以及邻近大洋输入所致.河流输入渤黄海、东海、南海的溶解无机碳（DIC）分别为5.04、14.60和40.14Tg Ca-1,而邻近大洋输入DIC更是高达144.81Tg Ca-1,远超中国海向大气释放的碳量.渤海、黄海、东海、南海的沉积有机碳通量分别为2.00、3.60、7.40、7.49Tg Ca-1.东海和南海向邻近大洋输送有机碳通量分别为15.25～36.70和43.39Tg Ca-1.就生态系统而言,中国沿海红树林、盐沼湿地、海草床有机碳埋藏通量为0.36Tg Ca-1,海草床溶解有机碳（DOC）输出通量为0.59Tg Ca-1;中国近海海藻养殖移出碳通量0.68Tg Ca-1,沉积和DOC释放通量分别为0.14和0.82Tg Ca-1.总计,中国海有机碳年输出通量为81.72～103.17Tg Ca-1.中国海的有机碳输出以DOC形式为主,东海向邻近大洋输出的DOC通量约15.00～35.00Tg Ca-1,南海输出约31.39Tg Ca-1.综上,尽管从海-气通量看中国海是大气CO2的\"源\",但考虑了河流、大洋输入、沉积输出以及微型生物碳泵（DOC转化输出）作用后,中国海是重要的储碳区.需要指出的是,文章数据是基于中国海各海区碳循环研究报道,鉴于不同研究方法上的差异,所得数据难免有一定的误差范围,亟待将来统一方法标准下的更多深入研究和分析.国家重点研发计划项目(编号:2016YFA0601400);;国家自然科学基金项目(批准号:91751207、91428308、41722603、41606153、41422603);;中央高校基础研究项目(编号:20720170107);;中海油项目(编号:CNOOC-KJ125FZDXM00TJ001-2014、CNOOCKJ125FZDXM00ZJ001-2014)资

Review on the Effect of Bilingual Experience to Access Performance during Speech Production

本文介绍了双语经验对言语产生过程中通达能力的影响，言语产生是指个体通过口头言语表达想法、感受，而通达过程是言语产生的关键过程。基于语言系统的层次性，本文从亚词汇、词汇、短语和句子四个语言水平归纳了双语经验对通达能力造成消极影响的证据。基于此，从跨语言干扰、语言使用频率和词汇量三个角度梳理相关解释。未来研究需要关注双语经验对言语加工中不同方面的影响，不同双语经验对通达能力的影响，并整合相关解释。</p

3D Molecular Simulation on the Web

[中文文摘]绍几种基于Web上的三维分子结构模拟技术:VRML及Chime、Chem3D、HyperChem插件,并讨论它们的优缺点.这些模拟技术具有可操作的特点,可以进行旋转、缩放、平移等实时交互操作,并改变其形状和颜色的表现形式.三维分子结构模拟可以增强化学网络课程的表现能力,提高教学效果,是发展远程教育的重要技术.[英文文摘]Several techniques of 3D molecular simulation based on Web page were introduced, which are VRML, Chime, Chem3D and HyperChem plugins. Their advantages and shortcomings were also discussed.The rotations, zooms, transformations can be operated interactively, and several color and display modes are also available. 3D molecular simulations can improve performances of chemical network courses and enhance educational effects. They are important techniques on developing the long distance educations

中国心理学会会议论文集

家庭暴力(Domestic Violence,DV)以身体暴力和精神暴力的形式不同程度地存在于世界各地的家庭之中,对于个人、家庭与社会均带来许多不良影响。本研究针对家庭暴力对于受害者人格与心理健康的影响进行研究。不同于传统的量表测量方式,我们以社交网络平台为自然实验的载体,利用基于微博大数据的心理计算模型对于微博用户首次报告遭遇家庭暴力前后的人格、抑郁水平、自杀意念、心理幸福感及生活满意度进行计算&nbsp;</p

Structural Stabilities of Small Cationic Sulfur Clusters

[中文文摘]用分子图形软件设计出 4 9种硫原子团簇Sn+ (n =3～ 13)的结构 ,使用B3LYP密度泛函进行几何构型优化和振动频率计算 ,根据分子的总能量得出最稳定的同分异构体 .在硫原子团簇正离子中 ,大部分原子为二配位成键 .带有一、三配位的原子结构的总能量较高 .部分最稳定硫原子团簇正离子的构型与最稳定的中性硫原子团簇的构型完全不同.[英文文摘]The cations of sulfur clusters exhibit intensities of significance on the mass spectra of sulfur clusters generated in direct laser vaporization. To our knowledge, theoretical investigations on cationic sulfur clusters are rare. Forty-nine isomers of sulfur clusters were acquired by means of the molecular model design, molecular mechanics and semi-empirical PM3 and the recently proposed and widely used B3LYP hybrid, non-local, DFT method with basis set 6-31G*. To look for stable configurations, full geometry optimizations at the 6231G3 level for all sulfur atoms were performed using Gaus2 sian 98 program packages. The initial models were constructed by means of breaking bond(s) , making bond(s) , adding atom(s) , deleting atom(s) , rotating fragment (s) , translating fragment (s) and merging fragment (s) . The one2fold , two2 fold and three2fold modes for modeling were considered , according to the bonding characteristics of the sulfur atom. Fi2 nally a total of eleven structures for S3 + , S4+ and S5+ ; ten isomers of S6 + and S7+ ; fifteen isomers of S8 + and S9+ and thirteen isomers of S10 + , S11+ , S12+ and S13 + are acquired , respectively. A large number of structural possibilities of non2minimum structures were not covered. According to total energies , the most stable Sn + ( n = 3～13) isomers are pre2 dicted. The geometry , relative stability and structural rules of these cationic sulfur clusters were described. Some struc2 tures of neutral sulfur clusters with true minima transform upon ionization into non2minimum cationic structures and vice versa. The results of a large amount of calculations show that the two2fold coordination is generally favored in sulfur cationic clusters , though some sulfur atoms coordinated with the others in one2fold or three2fold mode are higher in total energy. The most stable isomer of some cationic clusters shows a structure completely different from that of the corre2 sponding neutral cluster. In chain structures , the atoms at the two ends adopt the one2fold mode and the others are in two2fold mode. Theoretical studies on sulfur cationic structures with a three2fold atom are rare. It is unlikely to have a sulfur cationic cluster in cage structure , for the bondings of a three2fold atom are not strong enough. The calculation results can serve as guiding factors for future theoretical studies on large sulfur clusters.国家自然科学基金资助项目 (2 95 73117); 优秀国家重点实验室研究基金 (20023001

Discrepance of Surface Soil Moisture between Forestland of Earth-rock Mountain and Farmland of Loess Tableland Rural Section

土壤表层水分是洪水和干旱预报、土壤风蚀、农作物估产及环境灾害监测的的重要指标。以子午岭北部天然次生林及洛川农区为研究对象,分析了表层水分指数季节变化及降水条件下两地表层水分指数的变化特征。结果表明:林区土壤表层水分指数整体明显比农区高;受到降水影响,农区土壤表层水分指数响应时间短,表层土壤水分含量上升快;降水过后,土壤表层水分指数相同的情况下,林区最多可以比农区延迟一旬到达某一相对干旱的土壤表层水分状况,或者在10天左右的时间,林区土壤水分损失最少,只有农区土壤表层水分损失的50%或更少

A Density Functional Study for the Isomers of Germanium Clusters Ge_11

[中文文摘]用分子图形软件设计出多种Ge_11原子团簇模型,使用B3LYP密度泛函方法进行几何构型优化和振动频率计算,比较了14种同分异构体的总能量,得到了新的基态构型。锗原子团簇的大部分原子以三、四、五和六配位成键。在Ge11原子团簇中,双角反四棱柱衍生出来的构型能量较低,它是设计大分子锗原子团簇初始模型的重要结构单元。由三棱柱演变的构型能量居中。带心结构和共边构型带有高配位原子,其总能量较高,是不稳定的结构。[英文文摘]Fourteen models of germanium clusters Ge11 have been designed by using molecular graphics software, and the geometry optimization and calculation on vibrational frequency been carried out by means of B3LYP density functional method. Most of the germanium atoms can be in three-, four-, five- and six-fold. According to the total energies, the most stable Ge11 isomer has been predicted. The structures derived from bicapped square antiprism in configuration are lower in total energy, while those from triangle prism are less stable. The structures containing center atom or shared edge are higher in total energy and unstable.福建省科技计划重大基金项目(项目编号2002F010

Structural stabilities of small cationic sulfur clusters

The cations of sulfur clusters exhibit intensities of significance on the mass spectra of sulfur clusters generated in direct laser vaporization. To our knowledge, theoretical investigations on cationic sulfur clusters are rare. Forty-nine isomers of sulfur clusters were acquired by means of the molecular model design, molecular mechanics and semi-empirical PM3 and the recently proposed and widely used B3LYP hybrid, non-local, DFT method with basis set 6-31G *. To look for stable configurations, full geometry optimizations at the 6-31G * level for all sulfur atoms were performed using Gaussian 98 program packages. The initial models were constructed by means of breaking bond( s), making bond( s), adding atom( s), deleting atom( s), rotating fragment( s), translating fragment s) and merging fragment( s). The one-fold, two-fold and three-fold modes for modeling were considered, according to the bonding characteristics of the sulfur atom. Finally a total of eleven structures for S-3(+) , S-4(+) and S-5(+) : ten isomers of S-6(+) and S-7(+) ; fifteen isomers of S-8(+) and S-9(+) and thirteen isomers of S-10(+), S-11(+), S-12(+) and S-13(+) are acquired, respectively. A large number of structural possibilities of non-minimum structures were not covered. According to total energies, the most stable S-n(+) ( n = 3 similar to 13) isomers are predicted. The geometry, relative stability and structural rules of these cationic sulfur clusters were described. Some structures of neutral sulfur clusters with true minima transform upon ionization into non-minimum cationic structures and vice versa. The results of a large amount of calculations show that the two-fold coordination is generally favored in sulfur cationic clusters, though some sulfur atoms coordinated with the others in one-fold or three-fold mode are higher in total energy. The most stable isomer of some cationic clusters shows a structure completely different from that of the corresponding neutral cluster. In chain structures, the atoms at the two ends adopt the one-fold mode and the others are in two-fold mode. Theoretical studies on sulfur cationic structures with a three-fold atom are rare. It is unlikely to have a sulfur cationic cluster in cage structure, for the bondings of a three-fold atom are not strong enough. The calculation results can serve as guiding factors for future theoretical studies on large sulfur clusters