Electronically excited states in poly(p-phenylenevinylene): Vertical excitations and torsional potentials from high-level Ab initio calculations

Panda A.N.; Plasser F.; Aquino A.J.A.; Burghardt I.; Lischka H.

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Electronically excited states in poly(p-phenylenevinylene): Vertical excitations and torsional potentials from high-level Ab initio calculations

机译：聚对亚苯基亚乙烯基中的电子激发态：高水平从头算计算得到的垂直激发和扭转势

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Ab initio second-order algebraic diagrammatic construction (ADC(2)) calculations using the resolution of the identity (RI) method have been performed on poly-(p-phenylenevinylene) (PPV) oligomers with chain lengths up to eight phenyl rings. Vertical excitation energies for the four lowest π-π* excitations and geometry relaxation effects for the lowest excited state (S_1) are reported. Extrapolation to infinite chain length shows good agreement with analogous data derived from experiment. Analysis of the bond length alternation (BLA) based on the optimized S _1 geometry provides conclusive evidence for the localization of the defect in the center of the oligomer chain. Torsional potentials have been computed for the four excited states investigated and the transition densities divided into fragment contributions have been used to identify excitonic interactions. The present investigation provides benchmark results, which can be used (i) as reference for lower level methods and (ii) give the possibility to parametrize an effective Frenkel exciton Hamiltonian for quantum dynamical simulations of ultrafast exciton transfer dynamics in PPV type systems.

机译：从头开始的二阶代数图解结构（ADC（2））使用同一性（RI）的分辨率计算已对链长不超过8个苯环的聚对（对亚苯基亚乙烯基）（PPV）低聚物进行了计算。报告了四个最低π-π*激发的垂直激发能和最低激发态（S_1）的几何弛豫效应。外推至无限链长表明与实验得出的类似数据有很好的一致性。基于优化的S _1几何形状的键长交替（BLA）分析为缺陷在低聚物链中心的定位提供了确凿的证据。已经计算了所研究的四个激发态的扭转势，并且将划分为碎片贡献的跃迁密度用于识别激子相互作用。本研究提供了基准结果，可用于（i）作为低级方法的参考，以及（ii）为有效的Frenkel激子哈密顿量参数化，以用于PPV型系统中超快激子传递动力学的量子动力学模拟。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2013年第10期|共9页
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Panda A.N.; Plasser F.; Aquino A.J.A.; Burghardt I.; Lischka H.;
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1. Electronically excited states in poly(p-phenylenevinylene): Vertical excitations and torsional potentials from high-level Ab initio calculations [J] . Panda A.N., Plasser F., Aquino A.J.A., The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2013,第10期

机译：聚对亚苯基亚乙烯基中的电子激发态：高水平从头算计算得到的垂直激发和扭转势
2. Study of the torsional potential energies of 2-methylpropane, n-butane, and 2-methylbutane with high-level ab initio calculations [J] . Mohammad Javad Hafezi, Farhad Sharif Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems . 2007,第1a3期

机译：高水平从头算研究2-甲基丙烷，正丁烷和2-甲基丁烷的扭转势能
3. High-level ab initio calculations of the torsional potential of glyoxal [J] . Sancho-Garcia JC., Perez-Jorda JM., Moscardo F., Chemical Physics Letters . 2001,第3a4期

机译：乙二醛扭转潜能的高级从头算
4. Photoinduced absorption and excitation spectra studies of excited states in a cyano-derivative of poly(p-phenylenevinylene) [C] . N.T.Harrison, D.R.Baigent, J.J.M.Halls, Symposium M on new prospects on electronic properties of organic materials;Symposium K on fullerenes: From new molecules to new materials . 1996

机译：聚对苯撑亚乙烯基的氰基衍生物的激发态的光致吸收和激发光谱研究
5. Photoionization and Photoelectron Studies of Transient Molecules and Radicals & High-level ab initio Calculations of Molecular Energetic and Spectroscopic Properties and Benchmarking with Experiments [D] . Lam, Chow-shing 2011

机译：瞬态分子和自由基的光电离和光电子研究以及分子能级和光谱性质的高级从头计算和实验基准
6. Electronically Excited States in Poly(p-phenylenevinylene): Vertical Excitations and Torsional Potentialsfrom High-Level Ab Initio Calculations [O] . AdityaN. Panda, Felix Plasser, Adelia J. A. Aquino, -1

机译：聚对苯撑亚乙烯基中的电子激发态：垂直激发和扭转势从高级从头算起
7. Electronically Excited States in Poly(p-phenylenevinylene): Vertical Excitations and Torsional Potentials from High-Level Ab Initio Calculations [O] . Aditya N. Panda, Felix Plasser, Adelia J. A. Aquino, 2013

机译：聚（对苯基乙烯基）中的电子激发态：高级AB Initio计算的垂直激发和扭转势
8. Ab Initio Molecular Orbital Calculation of the HONO Torsional Potential [R] . Darsey, J. A., Thompson, D. L. 1987

机译：HONO扭转势的ab Initio分子轨道计算

Electronically excited states in poly(p-phenylenevinylene): Vertical excitations and torsional potentials from high-level Ab initio calculations

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