Ab initio Investigation of Doping-effects on the Electronic and Vibrational Second Hyperpolarizabilities of Polyacetylene Chains

机译：从头开始研究掺杂对聚乙炔链的电子和振动第二超极化率的影响

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The effect of charging on the longitudinal electronic and vibrational second hyperpolarizabilities of PA chains is investigated ab initio by characterizing chains with and without an explicit alkali atom (Li, Na, K) as dopant.

机译：从头开始研究了电荷对PA链的纵向电子和振动第二超极化性的影响，方法是通过表征具有和不具有明显碱金属原子（Li，Na，K）作为掺杂剂的链来表征。

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来源
《Advances in Computational Methods in Sciences and Engineering 2005 vol.4A; Lecture Series on Computer and Computational Sciences; vol.4A》|2005年|633-636|共4页
会议地点 Loutraki(GR)
作者
Benoit CHAMPAGNE; Milena SPASSOVA; Bernard KIRTMAN;
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作者单位

Laboratoire de Chimie Theorique Appliquee, Facultes Universitaires Notre-Dame de la Paix, Rue de Bruxelles, 61, B-5000 Namur (BELGIUM);

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会议组织
原文格式 PDF
正文语种 eng
中图分类计算数学的应用;
关键词
nonlinear optical properties; ab initio; polyacetylene chains; doping effects;

机译：非线性光学性质；从头开始聚乙炔链掺杂效应;

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专利

1. Ab initio investigation of doping-enhancd electronic and vibrational second hyperpolarizability of polyacetylene chains [J] . Benoit Champagne, Milena Spassova, Jean-Benoit Jadin, The Journal of Chemical Physics . 2002,第9期

机译：从头开始研究聚乙炔链的掺杂增强电子和振动的第二超极化性
2. Effect of solid-state interactions on the vibrational hyperpolarizability of all-trans polyacetylene chains from ab initio Hartree-Fock calculations [J] . Champagne B., Kirtman B. The Journal of Chemical Physics . 1998,第15期

机译：从头算Hartree-Fock计算，固态相互作用对全反式聚乙炔链振动超极化性的影响
3. Assessment of conventional density functional schemes for computing the polarizabilities and hyperpolarizabilities of conjugated oligomers: An ab initio investigation of polyacetylene chains [J] . Champagne B., van Gisbergen SJA., Baerends EJ., The Journal of Chemical Physics . 1998,第23期

机译：评估用于计算共轭低聚物的极化率和超极化率的常规密度泛函方案：聚乙炔链的从头开始研究
4. Ab initio Investigation of Doping-effects on the Electronic and Vibrational Second Hyperpolarizabilities of Polyacetylene Chains [C] . Benoit CHAMPAGNE, Milena SPASSOVA, Bernard KIRTMAN Advances in Computational Methods in Sciences and Engineering 2005 vol.4A; Lecture Series on Computer and Computational Sciences; vol.4A . 2005

机译：从头开始研究掺杂对聚乙炔链的电子和振动第二超极化率的影响
5. I. Investigations on electronic, vibrational, temperature and isotope effects in hydrogen bonded systems. II. Diabatic extensions to quantum wavepacket ab initio molecular dynamics. [D] . LI, Xiaohu. 2010

机译：一，氢键体系中电子，振动，温度和同位素效应的研究。二。糖尿病对量子波包从头算分子动力学的扩展。
6. Solvation Effects on the Static and Dynamic First-Order Electronic and Vibrational Hyperpolarizabilities of Uracil: A Polarized Continuum Model Investigation [O] . Andrea Alparone 2013

机译：溶剂化对尿嘧啶的静态和动态一阶电子和振动超极化性的影响：极化连续谱模型研究
7. Assessment of Conventional Density Functional Schemes for Computing the Polarizabilities and Hyperpolarizabilities of Conjugated Oligomers: An Ab Initio Investigation of Polyacetylene Chains [O] . Champagne, B., Perpète, E.A., van Gisbergen, S.J.A., 1999

机译：计算共轭低聚物的极化率和超极化率的常规密度功能方案的评估：聚乙炔链的从头开始研究
8. CASSCF-Wave Packet ab initio Prediction of Electronic and Vibrational Spectra: Application to the A(2Pi) Reverse Yields X(2Sigma+) Absorption of C2H at 3000 K [R] . Reimers, J. R., Wilson, K. R., Heller, E. J., 1986

机译：CassCF-波包从头算预测电子和振动光谱：应用于a（2pi）反向产率X（2sigma +）吸收C2H在3000 K

Ab initio Investigation of Doping-effects on the Electronic and Vibrational Second Hyperpolarizabilities of Polyacetylene Chains

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