高等学校化学学报 ›› 2001, Vol. 22 ›› Issue (12): 2061.

• 研究论文 • 上一篇    下一篇

尿素分子振动光谱的密度泛函理论研究

郭勇, 谢代前, 薛英, 鄢国森   

  1. 四川大学化学系, 成都 610064
  • 收稿日期:2000-09-24 出版日期:2001-12-24 发布日期:2001-12-24
  • 通讯作者: 谢代前(1964年出生),男,博士,教授,博士生导师,从事量子化学研究.E-mail:dqxie@scu.edu.cn E-mail:dqxie@scu.edu.cn
  • 基金资助:

    国家自然科学基金(批准号:29892162和29873030);四川省青年基金资助

Theoretical Studies on Vibrational Spectra of Urea

GUO Yong, XIE DaiQian, XUE Ying, YAN GuoSen   

  1. Department of Chemistry, Sichuan University, Chengdu 610064, China
  • Received:2000-09-24 Online:2001-12-24 Published:2001-12-24

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.

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

Abstract: The optimized geometries, vibrational force fields and infrared intensities of the urea molecule were calculated by density functional theory method(DFT) with 6311++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(NH2)2 and its deuterated isotopomer CO(ND2)2 were also performed according to the potential energy distributions.

Key words: Urea, Density functional theory method, Vibrational spectra, Vibrational harmonic force field, Normal coordinate analysis

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