Small rings

F. Hampel ; edited by P. v. R. Schleyer

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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書名 Small rings
著作者等 Hampel, Frank
Schleyer, Paul von R.
Schleyer P. V.
Hampel Frank R.
シリーズ名 Landolt-Börnstein Zahlenwerte und Funktionen aus Naturwissenschaften und Technik, Neue Serie
出版元 Springer
刊行年月 c1994
ページ数 160 p., ill.
付随資料 1 floppy disk
ISBN 0387563326
ISSN 09426787
NCID BA22957232
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言語 英語
出版国 ドイツ