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　　分類: 图书,进口原版,Professional & Technical（专业与技术类）,
　　品牌: Frank Hampel

基本信息出版社:Springer丛书名:Landolt-Barnstein: Numerical Data and Functional Relationshi精装:168页正文语种:英语ISBN:3540563326条形码:9783540563327ASIN:3540563326商品描述Quantum chemical computations now provide a viable alternative to experimental methods for the determination of accurate structures of polyatomic molecules. All possible combinations of a set of chemical elements can be computed systematically at uniform level of theory (here MP2/6-31G** has been employed throughout). These good quality geometries will suffice for many purposes, and can be used as starting points for experimental structural refinements or further ab initio geometry computations at higher theoretical levels. This present first subvolume surveys molecules with multiple bonds comprised of the chemical elements from the three first periods. The metallic elements are included as well. A visual representation of each molecule with the bond lengths and bond angles is presented in parallel to the coordinates, the latter are also on a diskette included in the handbook for ease of the user.

 

 

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