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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."
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