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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Bound-Excited Electronic States of the Anion of 2,3,5,6-Tetrafluoro-7,7,8,8-tetracyanoquinodimethane
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Bound-Excited Electronic States of the Anion of 2,3,5,6-Tetrafluoro-7,7,8,8-tetracyanoquinodimethane

机译：2,3,5,6-四氟-7,7,8,8-四氰基喹二甲烷阴离子的束缚激发电子态

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摘要

The doublet anionic states of TCNQ-F4 (2,3,5,6-tetrafluoro-7,7,8,8-tetracyanoquinodimethane) have been studied at the Hartree-Fock and the Moller-Plesset (MP) perturbation theory levels (up to fourth order) with aug(sp)-pVDZ basis sets. Our results indicate that TCNQ-F4 forms a stable anion of B_(2g) symmetry whose vertical electron attachment energy is 2.893 eV (at the MP4 level). In addition, we found two valence excited electronic states (2~2B_(3u) and 1~2A_g) of the anion that are stable vertically win respect to the neutral parent. The electronic stability of the third excited state (a core-excited 1~2B_(3u) state) needs to be further investigated. We conclude that the neutral TCNQ-F4 at its equilibrium D_(2h) geometry may attach an excess electron to form any of these four states (i.e., 1~2B_(2g), 1~2b_(3u), 2~2B_(3u), and 1~2A_g) and the corresponding MP4 vertical attachment energies (VAE) are 2.893, 0.822, 0.244, and 0.072 eV, respectively. However, due to second-order Jahn-Teller distortion, only the ground anionic state (1~2B_(2g)) possesses a minimum at D_(2h) symmetry. For the two valence excited states (2~2B_(3u) and 1~2A_g), negative curvatures cause out-of plane deformations that lead to (i) an increase of the energy of the latter (1~2A_g) state and (ii) achieving a minimum-energy structure of C_2 symmetry for the former where this state becomes a doublet A state and its vertical electronic stability increases to 2.721 eV.
机译：在Hartree-Fock和Moller-Plesset（MP）扰动理论水平下（向上）研究了TCNQ-F4（2,3,5,6-四氟-7,7,8,8-四氰基喹二甲烷）的双峰阴离子态到四阶）与aug（sp）-pVDZ基集。我们的结果表明，TCNQ-F4形成了稳定的B_（2g）对称阴离子，其垂直电子附着能为2.893 eV（在MP4水平）。此外，我们发现相对于中性母体垂直稳定的阴离子的两个价价电子态（2〜2B_（3u）和1〜2A_g）。第三激发态（核激发的1〜2B_（3u）态）的电子稳定性有待进一步研究。我们得出的结论是，处于平衡D_（2h）几何形状的中性TCNQ-F4可能会附着多余的电子以形成这四个状态（即1〜2B_（2g），1〜2b_（3u），2〜2B_（3u） ），1〜2A_g）和相应的MP4垂直附着能（VAE）分别为2.893、0.822、0.244和0.072 eV。但是，由于二阶Jahn-Teller畸变，只有基态阴离子（1〜2B_（2g））在D_（2h）对称性下具有最小值。对于两个价态激发态（2〜2B_（3u）和1〜2A_g），负曲率会导致面外变形，导致（i）后者（1〜2A_g）态的能量增加，和（ii ）实现了前者的C_2对称性的最小能量结构，其中该状态变为双峰A状态，其垂直电子稳定性增加到2.721 eV。

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