Second-order Moller-Plesset evaluation of the bond length alternation of several series of linear oligomers

Jacquemin D; Femenias A; Chermette H; Andre JM; Perpete EA

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Second-order Moller-Plesset evaluation of the bond length alternation of several series of linear oligomers

机译：数个线性低聚物系列的键长交替的二阶Moller-Plesset评估

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We investigate, at the second-order Moller-Plesset level, the bond length alternation of 30 series of increasingly long linear oligomers for a total of more than 250 compounds, polyacetylene, polymethineimine, polyphosphinoborane, polyaminoborane, polyphosphazene, etc., for which, often for the first time, an accurate estimate of the polymeric bond length alternation is given. The variations induced either by chemical substitution of the backbone atoms or conformational modifications are discussed. Only three polymers present a large bond length alternation (> 0.03 angstrom). Systematic basis set effects have been unravelled, i.e., MP2/6-311G(2d) always overshoots the bond length alternation. Best estimates of the bond length alternation are provided for more than a dozen of polymers.

机译：在二阶Moller-Plesset水平上，我们研究了30个系列的越来越长的线性低聚物的键长交替，涉及总共250多种化合物，聚乙炔，聚次甲基亚胺，聚膦硼烷，聚氨基硼烷，聚磷腈等，为此，通常是第一次，对聚合物键长交替进行精确估计。讨论了由主链原子的化学取代或构象修饰引起的变异。只有三种聚合物具有较大的键长交替（> 0.03埃）。尚未阐明系统的基础集效果，即MP2 / 6-311G（2d）始终会超过键长交替。提供了十几种聚合物的键长交替的最佳估计。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2005年第25期|共8页
作者
Jacquemin D; Femenias A; Chermette H; Andre JM; Perpete EA;
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正文语种 eng
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ALL-TRANS-POLYMETHINEIMINE; DONOR-ACCEPTOR POLYENES; AB-INITIO; 1ST HYPERPOLARIZABILITY; ELECTRON CORRELATION; POLARIZABILITIES; POLYACETYLENE; POLYMERS; POLYAMINOBORANE; POLYTHIOPHENE;

机译：全反式聚乙烯亚胺;供体-受体聚乙烯;AB-INITIO;第一超极化率;电子相关;极化率;聚苯乙烯;聚合物;聚氨基硼烷;聚苯乙烯;

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1. Second-order Moller-Plesset evaluation of the bond length alternation of several series of linear oligomers [J] . Jacquemin D, Femenias A, Chermette H, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2005,第25期

机译：数个线性低聚物系列的键长交替的二阶Moller-Plesset评估
2. Effect of bond length alternation and of bond length alternation oscillations on the molecular nonlinear optical response of push-pull polyenes [J] . Del Zoppo M., Gerola V., Zuliani P., Journal of the Optical Society of America, B. Optical Physics . 1998,第1期

机译：键长交替和键长交替振荡对推挽多烯分子非线性光学响应的影响
3. Distinguishing the Effects of Bond-Length Alternation versus Bond-Order Alternation on the Nonlinear Optical Properties of pi-Conjugated Chromophores [J] . Gieseking Rebecca L., Risko Chad, Bredas Jean-Luc Journal of physical chemistry letters . 2015,第12期

机译：区分键长交替与键序交替对π共轭发色团的非线性光学性质的影响
4. Second-order Nonlinear Optical Properties Of Bond Alternating Dipolar Structures [C] . Cai, Y.M., Yamada, . 2001

机译：键交替偶极结构的二阶非线性光学性质
5. A Second-Order Moller-Plesset Perturbation Theory Energy Decomposition Analysis for Intermolecular Interactions: Design, Implementation, and Application. [D] . Thirman, Jonathan E. 2017

机译：分子间相互作用的二阶Moller-Plesset微扰理论能量分解分析：设计，实现和应用。
6. An investigation of the interrelationships between linear and nonlinear polarizabilities and bond-length alternation in conjugated organic molecules. [O] . C B Gorman, S R Marder 1993

机译：研究共轭有机分子中线性和非线性极化率与键长交替之间的相互关系。
7. Communication: Bond length alternation of conjugated oligomers: Another step on the fifth rung of Perdew's ladder of functional. [O] . Chabbal Sylvain, Jacquemin Denis, Adamo Carlo, 2010

机译：交流：共轭低聚物的键长交替：Perdew功能阶梯的第五级。
8. An Investigation of the Interrelationships Between Linear and NonLinear Polarizabilities and Bond Length Alternation on Connugated Organic Molecules [R] . Gorman, C. B., Marder, S. R. 1993

机译：共轭有机分子线性和非线性极化率与键长交替的相互关系研究

Second-order Moller-Plesset evaluation of the bond length alternation of several series of linear oligomers

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