| 尿素分子振动光谱的密度泛函理论研究 |
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| 引用本文： | 郭勇,谢代前,薛英,鄢国森. 尿素分子振动光谱的密度泛函理论研究[J]. 高等学校化学学报, 2001, 22(12): 2061-2064 |
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| 作者姓名： | 郭勇 谢代前 薛英 鄢国森 |
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| 作者单位： | 四川大学化学系, 成都 610064 |
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| 基金项目： | 国家自然科学基金 (批准号 :2 9892 16 2和 2 98730 30 )，四川省青年基金资助 |
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| 摘 要： | 用密度泛函理论方法BLYP/6-311++G(2df,2pd)对尿素分子的平衡几何构型进行了优化,并计算了该分子的谐力场.使用Wilson的GF矩阵方法,对尿素分子的振动基频进行了理论研究.根据振动频率的势能分布对此分子的振动基频进行了理论归属,计算的振动频率和能级指认均同实验结果吻合较好.
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| 关 键 词： | 尿素 密度泛函方法 振动光谱 谐振力场 简正坐标分析 |
| 文章编号： | 0251-0790(2001)12-2061-04 |
| 收稿时间： | 2000-09-24 |
Theoretical Studies on Vibrational Spectra of Urea |
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| GUO Yong,XIE DaiQian,XUE Ying,YAN GuoSen. Theoretical Studies on Vibrational Spectra of Urea[J]. Chemical Research In Chinese Universities, 2001, 22(12): 2061-2064 |
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| Authors: | GUO Yong XIE DaiQian XUE Ying YAN GuoSen |
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| Affiliation: | Department of Chemistry, Sichuan University, Chengdu 610064, China |
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| Abstract: | The optimized geometries, vibrational force fields and infrared intensities of the urea molecule were calculated by density functional theory method(DFT) with 6|311++G(%2df,2pd%) basis set. The theoretical force field was scaled by using the scaled quantum mechanical force field method with only two scale factors. The root mean square error was found to be 14 cm+{-1} for urea. The assignment of the fundamentals for CO(NH-2)-2 and its deuterated isotopomer CO(ND-2)-2 were also performed according to the potential energy distributions. |
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| Keywords: | Urea Density functional theory method Vibrational spectra Vibrational harmonic force field Normal coordinate analysis |
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