A General SCF Theory
des. 2012 · Lecture Notes in Chemistry Bok 5 · Springer Science & Business Media
E-bok
210
Sider
reportVurderinger og anmeldelser blir ikke kontrollert Finn ut mer
Om denne e-boken
We live in a molecular world, almost closed shell in nature, and for this reason Chemistry has been a science dealing with closed shell mol ecules. However, the high degree of experimental sophistication reached in the past decade has made more apparent the role of open shell structures in chemical research. A parallel phenomenon can be observed in the development of SCF theory, where closed shell molecular calculations at any level of complexity compose the main body of references which can be obtained in Quantum Chemistry today. Besides the linkage between experimental and theoretical behaviour, there are, obviously, other reasons which can be attached to a lack of molecular open shell calculations. Among others, there was no connec tionbetween closed or open shell theoretical treatments. In this manner, many computational features used by closed shell connoisseurs have not been extended to other computational areas. Since the work of Roothaan in 1960, the open shell molecular landscape has been, the oretically, a very closed one. Further development of SCF theory, which has led to an outburst of multiconfigurational procedures, has paid no, or very faint, attention to the interconnection between these SCF theory advanced features, the open shell framework and closed shell common practice. A good theoretical goal, generally speaking, and in particular inside SCF theory, may consist of a procedure which can be used to solve a given chemical problem, within the physical and approx imate limits of the theory.
Vurder denne e-boken
Fortell oss hva du mener.
Hvordan lese innhold
Smarttelefoner og nettbrett
Installer Google Play Bøker-appen for Android og iPad/iPhone. Den synkroniseres automatisk med kontoen din og lar deg lese både med og uten nett – uansett hvor du er.
Datamaskiner
Du kan lytte til lydbøker du har kjøpt på Google Play, i nettleseren på datamaskinen din.
Lesebrett og andre enheter
For å lese på lesebrett som Kobo eReader må du laste ned en fil og overføre den til enheten din. Følg den detaljerte veiledningen i brukerstøtten for å overføre filene til støttede lesebrett.
