摘要
用HF、MP2、QCISD和B3LYP四种方法 ,在 6 - 311G 基集合水平上对气态CO2 (X1Σg)分子全优化 ,可直接得到热力学性质熵S和定压热容CP,在这四种方法中 ,B3LYP方法算得的结果与实验值最吻合 ,其相对误差分别只有 0 .0 0 %和 - 0 .15 % ;CO2 分子的生成焓包含电子焓 (为 - 393.31kJ.mol-1)和核部分焓 (为 1.6 5 3kJ.mol-1)两部分 ,其生成焓相对误差为 0 .37%。结果表明 ,所用理论方法计算气态CO2 分子在
By four methods HF, MP2, QCISD and B3LYP, the molecule CO 2 being gas state has been optimized fully using the 6-311G** basic set, and the entropy S and thermal capacity C p are obtained directly. Among these results, the one from B3LYP agrees with the experimental value with 0 and -0.15% errors. The enthalpy of formation of CO 2 with relative error 0.37% has two parts about electronic (-393.31 kJ.mol -1) and nuclear (-1.653 kJ.mol -1). The results indicate the reasonability of thermodynamics characters about CO 2 molecule, at the condition of 1 atm.
出处
《原子与分子物理学报》
CAS
CSCD
北大核心
2002年第1期24-26,30,共4页
Journal of Atomic and Molecular Physics
基金
国家自然科学基金资助 (批准号 :10 0 76 0 10 )
