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VBCM diagrams

Many-cnrve or VBCM Diagrams for Chemical Reactions... [Pg.3152]

VBCM diagrams are useful in two distinct situations, when excited states ( foreign states) other than the promoted states become important near the TS, and when the chemical reaction is stepwise. ... [Pg.3152]

Figure 4 VBCM diagrams showing the role of other excited states on the principal state curves, (a) The foreign states ( / f) are the horizontal dotted curves and represent the excited states which either do not participate in the active bonds or which represent different mechanisms than the two principal curves, (b) One of the foreign states crosses the principal curves to define an intermediate state ( / i) in a stepwise mechanism... Figure 4 VBCM diagrams showing the role of other excited states on the principal state curves, (a) The foreign states ( / f) are the horizontal dotted curves and represent the excited states which either do not participate in the active bonds or which represent different mechanisms than the two principal curves, (b) One of the foreign states crosses the principal curves to define an intermediate state ( / i) in a stepwise mechanism...
VBCM Diagrams Involving Covalent-Ionic Avoided Crossing... [Pg.3153]

Figure 5 VBCM diagrams using individual VB structures. The HL covalent structures ( l) triple ionic ( n) structure for (a) an Sn2 reaction on carbon, and (b) 8 2 reaction on silicon. The final adiabatic states are in bold lines... Figure 5 VBCM diagrams using individual VB structures. The HL covalent structures ( l) triple ionic ( n) structure for (a) an Sn2 reaction on carbon, and (b) 8 2 reaction on silicon. The final adiabatic states are in bold lines...
Figure 6 VBCM diagram showing the HL and ionic states for an Sn2 reaction of an anionic or neutral nucleophile (Y ) with a molecule (RX). The arrows on the RC show the locations of the TS (the saddle point) and the perfectly resonating state (PRS) defined by equations (27) and (28)... Figure 6 VBCM diagram showing the HL and ionic states for an Sn2 reaction of an anionic or neutral nucleophile (Y ) with a molecule (RX). The arrows on the RC show the locations of the TS (the saddle point) and the perfectly resonating state (PRS) defined by equations (27) and (28)...
BEP = Bell-Evans-Polanyi BOVB = breathing orbital VB FMVB = fragments in molecules based VB HL structure = Heitler-London structure PRS = perfectly resonating state VBCM = VB configuration mixing VBSCD = VB state correlation diagram VBSCF = self-consistent field VB. [Pg.3143]

See other pages where VBCM diagrams is mentioned: [Pg.271]    [Pg.3143]    [Pg.3144]    [Pg.3152]    [Pg.3152]    [Pg.3155]    [Pg.271]    [Pg.3143]    [Pg.3144]    [Pg.3152]    [Pg.3152]    [Pg.3155]    [Pg.356]    [Pg.356]    [Pg.356]    [Pg.3145]   
See also in sourсe #XX -- [ Pg.5 ]



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