【摘 要】
：
Intermolecular interaction plays an important role in many chemical,physical and biological phenomena.In recent years,a typical van der Waals complex CO2-OC
【机 构】
：
Wuhan Institute of Physics and Mathematics,Chinese Academy of Sciences,Wuhan,430071
论文部分内容阅读
Intermolecular interaction plays an important role in many chemical,physical and biological phenomena.In recent years,a typical van der Waals complex CO2-OCS has been studied extensively by microwave and infrared spectroscopic methods [1-3].In this work,a 4D intermolecular potential energy surface(PES)was constructed at CCSD(T)/aug-cc-pVTZ+bf level.Take symmetry into account,we find three nonequivalent minima(A/A,B/B,C/C)on the PES(See Figure 1).The two more stable minima A/A and B/B correspond to the observed isomer a and isomer b in experiment,respectively.Their structure parameters are good agreement with recent experimental results.Also,we find another less stable local minimum C/C,which might indicate a new isomer for CO2-OCS complex.Moreover,we have analyzed the pathways connecting these local minima.
其他文献
Quantum dynamics calculation has been carried out for Na+HF →NaF+H reaction on a recent ab intio potential energy surface(PES)using Chebyshev real wave pac
益生元是一类结肠食物,具有调节肠道菌群恢复平衡、减轻便秘、降低肠道 pH值、调节血脂、促进矿物质吸收、提高免疫力等功效。本课题的主要目的是针对女士、学生、中老年人群
纳滤膜是一种新型的膜，其特性介于超滤和反渗透之间，具有选择透过性，如对二价离子截留率较高而对一价离子截留率较低的特点。随着科学技术的不断发展，纳滤已经被广范应用于水处理
舞毒蛾是世界检疫性林木害虫，危害多种阔叶树和针叶树，已给北美洲和我国部分地区造成重大的经济损失和生态灾害。利用天敌昆虫防治害虫是传统生物防治的主要内容，也是当今无公害
多铁性材料是一种由于其结构参数有序而致使产生铁磁性(反铁磁性)、铁电性(反铁电性)、铁弹性及铁环性中的两种或两种以上性能同时存在的多功能材料。铁氧体便是在多铁性材料
The(C~)1B1 state of H2O is actually part of a complex of three state formed by the excitation of an electron from the outer 1 b orbital of the ground state
水煤浆是由煤粉、添加剂及水组成的煤基流体燃料和气化原料，煤的粒度分布对水煤浆的浓度、流变性、稳定性、燃烧与气化特性有较大的影响。因此，对水煤浆粒度级配技术的研究是制
A seven-dimensional time-dependent wavepacket calculations have been carried out to study the kinetic isotope effects(KIE)of H2/D2+NH2 reactions on two full
原油中氯化物引起的腐蚀等消极影响已由常减压蒸馏等一次加工装置延伸到催化裂化等二次加工装置。无机氯化物的存在形态、脱除方法已基本明确,但有机氯化物分析鉴定研究相对较少,脱除方法更基本处于空白。随石油开发力度增加,氯化物对加工装置、催化剂的危害日益严重,研究原油及其馏分中氯化物形态鉴定、转化规律以保障安全生产、提高石油资源的利用率意义重大。本论文选取脱盐处理后胜利、中捷原油和长庆原油及其常压渣油、减压
The explicitly polarized force field model is indispensable in the simulation of protein crystal due to its particular electrostatic environment which is di