【摘 要】
：
The potential energy surfaces for the electronic ground state of the HXeCl and HXeF molecules are constructed by using the internally contracted multi-reference
【机 构】
：
Laboratory of Mesoscopic Chemistry,Department of Chemistry
【基金项目】
：
国家自然科学基金;江苏省博士后科学基金;中国博士后科学基金
论文部分内容阅读
The potential energy surfaces for the electronic ground state of the HXeCl and HXeF molecules are constructed by using the internally contracted multi-reference configuration interaction with the Davidson correction (icMRCI+Q) method and large basis sets. The stabilities and dissociation barriers are identified from the potential energy surfaces. The three-body dissociation channel is found to be the dominate dissociation channel for HXeCl, while two dissociation channels are possible and competitive for HXeF. Based on the obtained potentials, vibrational energy levels of HXeCl and HXeF are calculated using the Lanczos algorithm. Our theoretical results are in good agreement with the available observed values. Particularly, the calculated fundamental frequency of the H-Xe stretching vibration including the Xe matrix effect of HXeCl is found to be 1666.6 cm-1, which is only 17.6 cm-1 higher than the recently observed value of 1649 cm-1.
其他文献
Theoretical calculations are performed to study the nature of the hydrogen bonds in complexes HCHO…HNO, HCOOH…HNO, HCHO…NH3, HCOOH…NH3, HCHO…NH2F and HCOOH
The finite strip controlling equation of pinned curve box was deduced on basis of Novozhilov theory and with flexibility method, and the problem of continuous c
The effects of Ce and Ti additions on the microstructures and mechanical properties of an Al-Cu-Mg-Ag alloy have been studied. It has been shown that either Ce
The photooxidation damage of lysozyme under 315-375 nm irradiation in the presence of riboflavin was studied by using sodium dodecyl sulfate-polyacrylamide gel
Based on the commercial CFD software CFX-4.3, two-phase flow of electrolyte in 156 kA drained aluminum reduction cells with a new structure was numerically simu
Microstructure evolution during deformation of undercooled austenite at 760 ℃ was investigated in Nb-microalloyed steel by using SEM (scanning electron microsc
The acoustic field distributions and the convergent beams generated by the planar-structure Fresnel zone transducers on solid surface are investigated.Because o
The response and energy dissipation of rock under stochastic stress waves were analyzed based on dynamic fracture criterion of brittle materials integrating wit
In pH 4.5 Britton-Robinson (BR) buffer solution, erythrosin (ET) can react with diphenhydramine (DP) to form a 1:1 ion-association complex, which not only resul