Direct estimation of the transfer integral for photoinduced electron transfer from TD DFT calculations,Physical Chemistry Chemical Physics

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Direct estimation of the transfer integral for photoinduced electron transfer from TD DFT calculations
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2017-11-10 00:00:00 , DOI: 10.1039/c7cp06152h
Lluís Blancafort _{1,

2,

3,

4,

5} , Alexander A. Voityuk _{1,

2,

3,

4,

5}

Affiliation

The rate of photoinduced ET in molecular systems is controlled by electronic coupling of the locally excited and charge transfer states. We generalize the Bixon–Jortner–Verhoeven expression for electronic coupling to systems with a small energy gap and derive the transfer integral for charge separation in two model heterojunctions using the excitation energies and oscillator strengths computed with TD DFT. The estimated couplings are in good agreement with the reference values.

中文翻译：

通过TD DFT计算直接估算光致电子转移的转移积分

分子系统中光诱导的ET的速率由局部激发态和电荷转移态的电子耦合控制。我们推广了Bixon–Jortner–Verhoeven表达式，用于电子耦合到具有较小能隙的系统，并使用TD DFT计算的激发能和振荡器强度来推导两个模型异质结中电荷分离的转移积分。估计的耦合与参考值非常吻合。

更新日期：2017-11-20

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