Titlebook: Applications of Electronic Structure Theory; Henry F. Schaefer Book 1977 Springer Science+Business Media New York 1977 Atom.Observable.ab

RENIN

前兆

飛鏢

Molecular Fine Structure,en these spin multiplets are often very sensitive to the details of the charge distribution, they provide a test of the zero-order wave functions that are used to calculate them.* We are, therefore, dealing with weak forces that have conspicious, measurable, and calculable effects.

開(kāi)始發(fā)作

交響樂(lè)

裁決

原告

,Hydrogen Bonding and Donor—Acceptor Interactions,properties of hydrogen-bonded complexes prior to experimental observation. Second, the . calculations have been the standard against which semiempirical MO calculations and model theories could be evaluated. Finally, these calculations have provided an important framework for understanding the chemi

責(zé)任

Direct Use of the Gradient for Investigating Molecular Energy Surfaces,r fixed-nuclei approximation is sufficient: the nuclear motion takes place on an effective potential surface which is the sum of the electronic energy and the nuclear repulsion as a function of the nuclear coordinates. One of the main fields of quantum chemical activity is the study of these surface

POINT

FIN

Strained Organic Molecules,els of limited application (e.g., .-electron theories for planar systems) to elaborate . models which include all electrons and are applicable to general molecular geometries.. Furthermore, the power of present generation computers means that these . techniques can now be feasibly applied to rather