| Calculations of Optical Rotation from Density Functional Theory |
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| 引用本文： | Antǒnio Canal Neto Francisco Elias Jorge. Calculations of Optical Rotation from Density Functional Theory[J]. 中国物理快报, 2007, 24(5): 1207-1209 |
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| 作者姓名： | Antǒnio Canal Neto Francisco Elias Jorge |
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| 作者单位： | Departamento de Fisica, Universidade Federal do Espírito Santo, 29060-900 Vitória, ES, Brazil |
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| 摘 要： | Density function theory calculations of frequency-dependent optical rotations [α]ω for three rigid chiral molecules are reported. Calculations have been carried out at the sodium D line frequency, using the ADZP basis set and a wide variety of functionals. Gauge-invariant atomic orbitals are used to guarantee origin-independent values of [ω]D. In addition, study of geometry dependence of [ω]D is reported. Using the geometries optimized at the B3LYP/ADZP level, the mean absolute deviation of B3LYP/ADZP and experimental laiD values yields 60.1°/（dm g/cm^3）. According to our knowledge, this value has not been achieved until now with any other model.
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| 关 键 词： | 光学旋转 密度函数 频率 分子 |
| 收稿时间： | 2006-12-18 |
| 修稿时间： | 2006-12-18 |
Calculations of Optical Rotation from Density Functional Theory |
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| Antonio Canal Neto,Francisco Elias Jorge. Calculations of Optical Rotation from Density Functional Theory[J]. Chinese Physics Letters, 2007, 24(5): 1207-1209 |
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| Authors: | Antonio Canal Neto Francisco Elias Jorge |
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| Affiliation: | Departamento de Fisica, Universidade Federal do Espirito Santo, 29060-900 Vitoria, ES, Brazil |
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| Abstract: | |
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| Keywords: | 31.15.Ew 33.55.Ad |
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