【摘 要】
：
Ab initio Hartree-Fock theory at the aug-cc-pvtz level is used to investigate the equilibrium structures and isomerization of HSOF system. All of the transition
【机 构】
：
Department of Chemistry, China,State Key Laboratory of Structural Chemistry,Department of Earth and
【基金项目】
：
福建省教育厅科研项目;福建省科技管理局科研项目
论文部分内容阅读
Ab initio Hartree-Fock theory at the aug-cc-pvtz level is used to investigate the equilibrium structures and isomerization of HSOF system. All of the transition states have been calculated and confirmed by the intrinsic reaction coordinate (IRC). Four equilibrium structures, HSOF, HOSF, SO(H)F and OS(H)F, are predicted in this paper. Though OSF2 has been observed experimentally, the present calculated results suggest that the linear form isomer, HOSF, is more stable than OS(H)F by 35.2 kJ/mol. The linear form HSOF and the branched SO(H)F isomer are more unstable and the computed relative energies are 318.3 and 510.0 kJ/mol, respectively with respect to HOSF isomer corrected with zero point vibrational energy.
其他文献
Alpha-glucosidase inhibitors were screened from organic solvent extracts of macroalgae by a spectrophotometrical method with p-nitrophenyl-D-glucopyranosidase a
Orthohexagonal slices assembled by ZnSe quantum dots were synthesized through emulsion liquid membrane system. These orthohexagonal slices were 1.5-3.5 μm in s
The synchronization and asynchronization of two coupled excitable systems are investigated. The two systems with different initial configurations, which are sep
In this paper, two problems about composition operator on Hardy space are considered. Firstly, a new estimation of the norm of a class of composition operators
This paper undertakes a systematic treatment of the low regularity local wellposedness and ill-posedness theory in Hs andHs for semilinear wave equations with p
The flow performances of water, white oil and Hydrolyzing Polyacrylamide (HPAM) solution in fused quartz channels and the effect of wettability on the microscal
The title compound, {Mn(H2O)4(VO)2(PO4)2}n 1, was synthesized by the hydrothermal reaction of Mn(Oac)2, Na2VO3 and H3PO4 in aqueous solution and its crystal str
A defect-free SAPO-44 zeolite membrane firmly anchored the porous α-Al2O3 plate substrate was successfully synthesized. The separating results showed that the
Two new steroids, nanjiols D and E, were isolated from the soft coral Nephthea bayeri.Their structures were characterized by spectroscopic methods and compariso
A generalization of the usual Green function to a kind of nonlinear elliptic equation of divergence form is discussed. The regularity and comparison principle o