摘要
用自洽场离散变分Xα(SCFXαDV)量子化学计算方法研究了TeSeI玻璃及添加As和Ge元素的体系,讨论了结构、性能与化学键之间的关系。计算表明离子键和共价键强度的次序都是GeSe>AsSe>TeSe,与相应的玻璃转变温度的实验结果一致。含有一配位碘原子的TeI键比含有二配位碘原子的TeI键强。AsAs和AsI键比两类TeI键都强。较强的AsAs和AsI键取代较弱的TeI键,是随着Te2Se7-xIAsx玻璃中砷元素的增加。
Te Se I glass and adding As,Ge elements to it are studied with Self Consistent Field Diserete Variational X α (SCF DV X α ),one of the molecule orbital calculating methods in quantum chemistry.The chemical bonding is studied to discuss the relations between structures and properties with the variations of compositions of the glasses.The calculated results show that the strength of covalent and ionic bonds are both in the order of Ge Se>As Se>Te Se, which is consistent with the experimental result of glass transition temperature( Tg ) of the corresponding glasses.The Te I bond in which I atom is one coordinate is stronger than that in which I atom is two coordinate,As I and As As bonds are both stronger than the two types of Te I bonds.The weak Te I bonds have been replaced by the stronger As I and As As bonds,which is just the reason why with the increace of As element,the structures and properties of Te 2Se 7-x IAs x glasses can be changed.
出处
《计算物理》
CSCD
北大核心
1997年第1期111-114,共4页
Chinese Journal of Computational Physics
关键词
硫卤玻璃
结构
量子化学
红外光学材料
Chalcohalide glass
structure and property
quantun chemistry calculating.