Percent delocalized effect

Pd The percent delocalized effect. It too is a descriptor of the nature of the electrical effect. It is represented in subscripts as k . 

We represent these composite substituent constants by the symbol a where d is nothing, 0, +, or — depending on whether an, ffR" ", or ffR is used to calculate The subscript n is the value of Pp- Thus, a o is a composite substituent constant with a percent delocalized effect of 30, obtained from aj and an, whereas substituent constant obtained from the aj and... 

Equation 174 is obeyed, thus ao,zw and or,zw have the same percent delocalized effect and therefore the same composition. 

Therefore, we discuss the effect of LMCT in a different perspective. There are some difficulties for extracting LMCT effects from the Cl wave functions or the TDMs. Firstly, the evaluation of the weights of LMCT mixing in Cl wave functions is difficult because most virtual MOs contained in CSFs are delocalized between Ln and X. Secondly, the amount of mixing of LMCT CSFs is too small to analyze because the weight of the reference 4f CSFs exceeds 95 percent. Therefore, to remove the dominant 4f components, we focus on the Nocc x (Nact + Nya) rectangular block of transition density matrix elements, where Nocc, act. and T/vk are the numbers of the doubly occupied MOs, active MOs (4f), and virtual MOs, respectively. This rectangular block... 

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