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 bondlengths and bond angles is presented in parallel to the coordinates, thelatter are also on a floppy disk included in the handbook for ease of the user.
"synopsis" may belong to another edition of this title.
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 a uniform level of theory. These 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 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 co-ordinates, the latter on diskette.
"About this title" may belong to another edition of this title.
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193 Seiten. Landolt-Börnstein. New Series. Numerical data and functional relationships in science and Technology. - Sehr guter Zustand. PB6-32 3540563318 Sprache: Englisch Gewicht in Gramm: 2000. Seller Inventory # 17969
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Hardcover- Großformat. Condition: Gut. 193 Seiten; + 1 Diskette Der Erhaltungszustand des hier angebotenen Werks ist trotz seiner Bibliotheksnutzung sehr sauber. Es befindet sich neben dem Rückenschild lediglich ein Bibliotheksstempel im Buch; ordnungsgemäß entwidmet. Sprache: Englisch Gewicht in Gramm: 800. Seller Inventory # 1579661
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Condition: Good. *Price HAS BEEN REDUCED by 10% until Monday, Oct. 27 (sale item)* 201 pp., with sealed disk, hardcover, ex library, else text clean and binding tight. - If you are reading this, this item is actually (physically) in our stock and ready for shipment once ordered. We are not bookjackers. Buyer is responsible for any additional duties, taxes, or fees required by recipient's country. Seller Inventory # ZB887267
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