Choi Myong Yong, Miller Roger E
Department of Chemistry, The University of North Carolina at Chapel Hill, North Carolina 27599, USA.
J Phys Chem A. 2007 Apr 5;111(13):2475-9. doi: 10.1021/jp0674625. Epub 2007 Mar 14.
Vibrational spectra are reported in the N-H stretching region for uracil and thymine monomers in helium nanodroplets. Each monomer shows only a single isomer, the global minimum, in agreement with previous experimental and theoretical studies. The assignment of the infrared vibrational bands in the spectra is aided by the measurement of the corresponding vibrational transition moment angles (VTMAs) and ab initio frequency calculations. The ambiguity in the VTMA assignment of the N3H band for the uracil monomer is explained by the presence of dimer bands, which are overlapped with the monomer band.
报道了氦纳米液滴中尿嘧啶和胸腺嘧啶单体在N-H伸缩区域的振动光谱。与之前的实验和理论研究一致，每个单体仅显示一种异构体，即全局最小值。通过测量相应的振动跃迁矩角（VTMA）和从头算频率计算，有助于光谱中红外振动带的归属。尿嘧啶单体N3H带的VTMA归属中的模糊性是由二聚体带的存在所解释的，这些二聚体带与单体带重叠。
