【摘 要】
：
The molecular structures, electron affinities, vibrational frequencies and IR intensities of the SF5OX/SF5OX- (X=F, Cl, Br) species have been determined by four
【机 构】
：
School of Science
【基金项目】
：
国家自然科学基金;the 111 Project of China
论文部分内容阅读
The molecular structures, electron affinities, vibrational frequencies and IR intensities of the SF5OX/SF5OX- (X=F, Cl, Br) species have been determined by four different density functional theory (DFT) methods (B3LYP, BHLYP, BP86, BLYP) in conjunction with DZP++ basis set. The BHLYP method predicts the best geometry parameters. The adiabatic electron affinities (EAad) predicted by the B3LYP/DZP++ method are 4.36eV (SF5OF), 4.13eV (SF5OCl), 4.12eV (SF5OBr), respectively. Large electron affinity implies the corresponding anions are stable. The total intensities in the near IR "window" of the anions SF5OX- (X=F, Cl, Br) at B3LYP level are 1602km/mol (SF5OF-), 1868km/mol (SF5OCl-) and 1916km/mol (SF5OBr-), respectively, larger than those of the corresponding neutrals. It suggests that SF5OX/SF5OX- (X=F, Cl, Br) may be used to "warm" Mars.
其他文献
Cupric hydroxide films with a new hierarchical architecture consisting of beautiful nanotubes and nanoflowers were directly fabricated on copper substrate via a
Task scheduling is one of the core steps to effectively exploit the capabilities of heterogeneous resources in the grid. This paper presents a new hybrid differ
From the theoretical point of view,the states of manufacturing resources can be monitored and assessed through the amount of information needed to describe thei
Tracking tests for different polymer materials were carried out to investigate the chaotic behavior of surface discharge.The discharge sequences measured during
In this study, the sol-gel method was introduced to prepare the composite phase change material (CPCM). The CPCM was added to fabric with coating techniques and
Biofuels are liquid or gaseous fuels that are predominantly produced from biomass for transport sector applications.As biofuels are renewable,sustainable,carbon
建设工程质量管理是项目建设中的重中之重，关系到企业的生存之道。本文从质量管理的各个细节入手，详细分析了质量管理的技术措施和管理方法。
A Fricke-PVA-xylenol orange (FPX) hydrogel dosimeter, in good transparency, was prepared by physical crosslinking for three-dimensional dose measurements. The p
本文以铁门代水库除险加固工程中应用虹吸式放水涵管为例，对施工中重点作出了分析，希望能为同类工程坝下涵管改造提供成功的经验。
针对多部件系统固定维修时间长的特点,提出采用机会维修策略,将预防性维修和故障维修有机结合起来,从而分摊系统的固定维修时间,实现提高系统可用度的目的.为此,分析了系统的