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permanenputro

Member

Registered: 2020-12-31

Posts: 18

hole/electron transfer integral

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

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: hole/electron transfer integral

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

Member

Registered: 2020-12-31

Posts: 18

Re: hole/electron transfer integral

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

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: hole/electron transfer integral

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.