hole/electron transfer integral

permanenputro · 2021-02-15 13:58:51

Dear Prof. Tian Lu

in this section on "Examining quantitative indices defined in the hole-electron analysis framework" pages 630-631 (as shown in Figure 1).

Is the value of "integral of electron and integral of hole" the value of "electron transfer integral (V_electron) and hole transfer integral(V_hole)"? in this case, I want to calculate V_hole / electron (as shown in Figure 2); and is used to calculate the charge transport rate as hole transport (k_hole) and electron transport (k_electron).

Cheers,

Mono

Figure 1

Figure 2

sobereva · 2021-02-16 01:40:27

They are very different and there is not direct correlation.

The hole and electron in the hole-electron analysis in Multiwfn is used to characterize electron transfer during electron excitation process due to incident light, while the electron transfer integral in the context of Marcus theory is used to study electron transfer rate in ground state.

permanenputro · 2021-02-16 14:36:14

Then, where can I find the hole / electron transfer integral used in Marcus's theory, Prof?

I've also asked about that at @ResearchGate. I really hope Prof. Tian Lu can help solve my problem?

https://www.researchgate.net/post/How_t … aussian_09

Last edited by permanenputro (2021-02-16 14:52:01)

sobereva · 2021-02-16 23:07:42

There is a code for this purpose: https://github.com/JoshuaSBrown/QC_Tools
I intend to develope my own code this year, the usage will be easier.

Multiwfn forum

#1 2021-02-15 13:58:51

hole/electron transfer integral

#2 2021-02-16 01:40:27

Re: hole/electron transfer integral

#3 2021-02-16 14:36:14

Re: hole/electron transfer integral

#4 2021-02-16 23:07:42

Re: hole/electron transfer integral

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