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确定氮气（N2）第二项Virial系数B的密度泛函（DFT）理论计算方法
Determination of the Second Virial Coefficient B of Nitrogen by the DFT Method
【摘要】 本文通过使用Gaussian03程序软件,应用DFT理论计算方法在B3LYP/aug-cc-pVQZ基组水平上计算并分别得到273K和600K时氮气(N2)第二项Virial系数B值,它们分别是-11.4cm3mol-1和21.6cm3mol-1,与文献中的实验数据(-10.5cm3mol-1和21.7cm3mol-1)比较,两者结果具有一致性。通过计算还得到氮气(N2)Lennard-Jones(12,6)势能曲线,并设计出不同温度下(273K,600K)N2分子碰撞相互作用空间优化结构为十字交叉方式以及角度和距离。
【Abstract】 The DFT theoretical calculations are performed and aug-cc-pVQZ basis set is used on the B3LYP level to calculate the second Virial coefficient B of nitrogen at 273K and 600K respectively by the application of Gaussian03 suite of program.The theoretical results of B,-11.4cm3mol-1 and 21.6cm3mol-1,are consistent with the experimental data which are-10.5cm3mol-1 and 21.7cm3mol-1 in literatures.By calculations the Lennard-Jones(12,6) potential curves are obtained.The optimized geometrical structures showing molecular interactions of N2 at different temperatures(273K,600K) are designed as cross form and the angles and distances are given.
【Key words】 Nitrogen； Second Virial coefficient； Density functional theory； Gaussian； Quantum chemistry；
- 【文献出处】 现代科学仪器 ,Modern Scientific Instruments , 编辑部邮箱 ,2011年03期
- 【分类号】O6-39
- 【下载频次】97