Vibrational properties of uracil

来源 :科学通报(英文版) | 被引量 : 0次 | 上传用户:hnzxjl
下载到本地 , 更方便阅读
声明 : 本文档内容版权归属内容提供方 , 如果您对本文有版权争议 , 可与客服联系进行内容授权或下架
论文部分内容阅读
A semiempirical molecular dynamics model is developed to study the vibrational frequencies of uracil at very low kinetic temperature by using the Fourier transform of velocity autocorrelation function of trajectories of molecular dynamics simulations. The finite difference harmonic method is used to assign the vibrational frequency of each mode. The calculated frequencies are found to be in good agreement with experimental measurements. Moreover, we make up for the lost vibrational modes in experiments self-consistently. A total of 30 vibrational modes and their corresponding frequencies are reported.
其他文献
A modified alternating direction implicit approach is proposed to discretize the three-dimensional full-vectorial beam propagation method (3D-FV-BPM) formulatio
Mesocyclops Leukarti of zooplankton propagates excessively in eutrophic water body and it can not be effectively inactivated by the conventional process in drin
从北京正负电子对撞机储存环弯转磁铁光源的辐射特性入手,分析了BSRF-3B3光源及其光束线光学系统的输出特性,分别给出各光学元件的传输效率和采用不同单色器晶体在样品处的计
Surface modification of nanometer titanium dioxide particles and effect of preparing TiO2/P (St-co-DVB) composites by dispersion polymerization are described. T
最近BESⅡ合作组在pp-不变质量谱阈值附近观测到一个增强.利用协变张量方法,给出了ψ辐射衰变道ψ→γpp-,γΛΛ-,γΞΞ-分波分析的理论公式.通过蒙特卡罗模拟,还给出了J/ψ→
On the basis of the classical nucleation theory, a new model of incubation time for austenite to ferrite transformation has been developed, in which the effect
A scheme for teleporting an unknown two-particle entangled state is proposed. In comparison with the recent protocol (Cola et al., Phys. Lett. A 337 (2005)), th
Zinc and Zn-Ni alloy compositionally modulated multilayer (CMM) coatings were electrodeposited on to a steel substrate by the successive deposition of zinc and
The transport of non-aqueous phase liquids (NAPLs) in unsaturated soils and groundwater is an important research topic in geo-environmental engineering. In this
Three kinds of methods for processing the data of the multi-wavelength pyrometer are presented in this paper and are named curve auto-search method, curve auto-