Theoretical Studies on Vibrational Spectra of Urea

Abstract

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

CLC Number:

O641

TrendMD:

GUO Yong, XIE DaiQian, XUE Ying, YAN GuoSen . Theoretical Studies on Vibrational Spectra of Urea[J]. Chem. J. Chinese Universities, 2001, 22(12): 2061.

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Theoretical Studies on Vibrational Spectra of Urea

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