Pseudo-Jahn-Teller effect as the origin of the exalted frequency of the b(2u) Kekule mode in the 1(1)B(2u) excited state of benzene

Blancafort L; Sola M

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Pseudo-Jahn-Teller effect as the origin of the exalted frequency of the b(2u) Kekule mode in the 1(1)B(2u) excited state of benzene

机译：在苯的1（1）B（2u）激发态下bse（2u）Kekule模的崇高频率的起源是伪Jahn-Teller效应

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In this paper we show that a pseudo-Jahn-Teller (PJT) coupling between the (1)A(1g) ground state and the B-1(2u) excited states along the Kekule mode of b(2u) symmetry is responsible for the surprisingly low frequency of this mode in the ground state and its remarkable upward shift of 261 cm(-1) upon excitation to the first B-1(2u) excited state.

机译：在本文中，我们证明，沿b（2u）对称性的Kekule模式，（1）A（1g）基态与B-1（2u）激发态之间的伪Jahn-Teller（PJT）耦合是造成这种情况的原因。此模式在基态下的频率低得令人惊讶，并且在激发到第一个B-1（2u）激发态后，其显着的向上偏移261 cm（-1）。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2006年第39期|共4页
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Blancafort L; Sola M;
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BRADLEY FORCE FIELD; BOND ORBITAL ANALYSIS; IN-PLANE VIBRATIONS; DISTORTIVE TENDENCIES; SYMMETRIC VIBRATIONS; MAXIMUM HARDNESS; WAVE-FUNCTIONS; GROUND-STATES; GAS-PHASE; DELOCALIZATION;

机译：布拉迪力场;键合轨道分析;平面振动;畸变张力;对称振动;最大硬度;波函数;基态;气相;脱钙;

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1. Pseudo-Jahn-Teller effect as the origin of the exalted frequency of the b(2u) Kekule mode in the 1(1)B(2u) excited state of benzene [J] . Blancafort L, Sola M The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2006,第39期

机译：在苯的1（1）B（2u）激发态下bse（2u）Kekule模的崇高频率的起源是伪Jahn-Teller效应
2. ORIGINS OF THE EXALTED B(2U) FREQUENCY IN THE FIRST EXCITED STATE OF BENZENE [J] . Shaik S, Shurki A, Danovich D, Journal of the American Chemical Society . 1996,第3期

机译：苯的第一激发态的B（2U）频率升高的起源
3. Resonance-Enhanced Raman Scattering of Ring-Involved Vibrational Modes in the B-1(2u) Absorption Band of Benzene, Including the Kekule Vibrational Modes nu(9) and nu(10) [J] . Willitsford Adam H., Chadwick C. Todd, Kurtz Stewart, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2016,第4期

机译：苯的B-1（2u）吸收带中包括环的振动模式nu（9）和nu（10）的环参与振动模式的共振增强拉曼散射。
4. Modeling of Dual Excited Synchronous Generator with slip frequency excitation [C] . A. Ajaysekhar Reddy, Sunil S. Bhat IEEE International Conference on Smart Technologies for Power, Energy and Control . 2020

机译：双励磁同步发电机与滑动频率激励建模
5. Molecular modeling studies: 1.~Parameterization of aromatic iodides and penams. 2.~Alpha(2u)-globulin nephropathy. [D] . Miller, Aaron Bayne. 1990

机译：分子模型研究：1.〜芳族碘化物和戊二烯的参数化。 2.〜α（2u）-球蛋白肾病。
6. Physiologically based pharmacokinetic model for ethyl tertiary‐butyl ether and tertiary‐butyl alcohol in rats: Contribution of binding to α2u–globulin in male rats and high‐exposure nonlinear kinetics to toxicity and cancer outcomes [O] . Susan J. Borghoff, Caroline Ring, Marcy I. Banton, -1

机译：大鼠乙基叔丁醚和叔丁醇的基于生理的药代动力学模型：雄性大鼠中与α2u-球蛋白结合的作用以及高暴露非线性动力学对毒性和癌症结局的贡献
7. MCSCF study of the structure and vibrational frequencies of the lowest excited singlet state of benzene. [O] . Yoshihiro OSAMURA 1986

机译：MCSCF对苯的最低激发态态的结构和振动频率的研究。
8. Absolute Cross Sections for Collision-Induced Dissociation Reactions of Highly Vibrationally Excited O2(+)X(sup 2) PI (sub 3/2,1/2g) and a(4) PI (sub 5/2,3/2,1/2,-1/2u) Ions. [R] . Ng, C., Dressler, R. A. 2002

机译：高振动激发O2（+）X（sup 2）pI（sub 3 / 2,1 / 2g）和a（4）pI（sub 5 / 2,3 / 2,1）的碰撞诱导解离反应的绝对截面截面/ 2，-1 / 2u）离子。

Pseudo-Jahn-Teller effect as the origin of the exalted frequency of the b(2u) Kekule mode in the 1(1)B(2u) excited state of benzene

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