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Anharmonic vibrational spectroscopy calculations with electronic structure potentials: comparison of MP2 and DFT for organic molecules

机译：具有电子结构势的非谐振动光谱计算：有机分子的mp2和DFT的比较

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Galina M. Chaban; R. Benny Gerber;
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1. Anharmonic vibrational spectroscopy calculations with electronic structure potentials: comparison of MP2 and DFT for organic molecules [J] . Galina M.Chaban, R.Benny Gerber, R.Benny Gerber Theoretical chemistry accounts . 2008,第1a3期

机译：具有电子结构电位的非谐振动光谱计算：有机分子的MP2和DFT的比较
2. Anharmonic vibrational spectroscopy calculations with electronic structure potentials: comparison of MP2 and DFT for organic molecules [J] . Galina M. Chaban, R. Benny Gerber Theoretical Chemistry Accounts . 2008,第1a3期

机译：电子结构势的非谐振动光谱计算：有机分子MP2和DFT的比较
3. Solving the puzzling absolute configuration determination of a flexible molecule by vibrational and electronic circular dichroism spectroscopies and DFT calculations: The case study of a chiral 2,2′-dinitro-2,2′- biaziridine [J] . Abbate S., Ciogli A., Fioravanti S., European journal of organic chemistry . 2010,第32期

机译：通过振动和电子圆二色性光谱法和DFT计算解决令人费解的柔性分子绝对构型确定：手性2,2'-dinitro-2,2'-biaziridine的案例研究
4. LEAST SQUARES FITS OF POTENTIALS BY USING ENERGY AND GRADIENT DATA : VIBRATIONAL ANHARMONIC SPECTRA FOR H_2CO FROM DFT CALCULATIONS [C] . P. CARBONNIERE, D. BEGUE, A. DARGELOS, International Conference of Computational Methods in Sciences and Engineering 2003 (ICCMSE 2003); Sep 12-16, 2003; Kastoria, Greece . 2003

机译：利用能量和梯度数据对电位进行最小二乘拟合：DFT计算中H_2CO的振动无烟光谱
5. Simulation of vibrational structure of photoelectron and electronic spectra of selected triatomic molecules using anharmonic potential functions [D] . Wang, Dechao 2001

机译：利用非谐势函数模拟选定三原子分子的光电子和电子光谱的振动结构
6. Dispersion corrected DFT approaches for Anharmonic Vibrational Frequency Calculations: Nucleobases and their Dimers [O] . Teresa Fornaro, Malgorzata Biczysko, Susanna Monti, -1

机译：用于非谐振动频率计算的色散校正DFT方法：核碱基及其二聚体
7. Solving the Puzzling Absolute Configuration Determination of a Flexible Molecule by Vibrational and Electronic Circular Dichroism Spectroscopies and DFT Calculations: The Case Study of a Chiral 2,2_-Dinitro-2,2_-biaziridine [O] . Abbate S., Ciogli A., Fioravanti S., 2010

机译：通过振动和电子圆二色性光谱法和DFT计算解决令人费解的挠性分子绝对构型确定：手性2,2_-Dinitro-2,2_-biaziridine的案例研究
8. Ab Initio and Improved Empirical Potentials for the Calculation of the Anharmonic Vibrational States and Intramolecular Mode Coupling of N-Methylacetamide [R] . Gregurick, Susan K., Chaban, Galina M., Gerber, R. Benny 2001

机译：从头算和改进的经验电位计算N-甲基乙酰胺的非谐振动态和分子内模式耦合

Anharmonic vibrational spectroscopy calculations with electronic structure potentials: comparison of MP2 and DFT for organic molecules

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