摘要
以aug-cc-pVQZ,cc-pV5Z,6-311++g(d,p)和6-311++g(3df,3pd)等为基函数,采用多组态相互作用(MRCI)方法对O2分子最低的两个激发态1Δg和1Σg+的平衡结构、谐振频率和势能曲线进行了计算.并选用Murrell-Sorbie势能函数对曲线进行拟合,利用拟合的参数值计算出了力常数和光谱数据.结果表明计算值与实验值符合较好.
The equilibrium structure,harmonic frequency and potential energy curves for two of the excited states a^1Δg and b^1Σ^+g of O2 molecule were calculated by using MRCI method with aug-cc-pVQZ,cc-pV5Z,6-311(++)g(d,p)and 6-311(++)g(3df,3pd) basis sets.The analytical potential energy functions for a^1Δg and b^1Σ^+g of O2 was fitted by Murrell-Sorbie theory.The force constants and spectrum data were obtained according to fitted parameters.Results show that our results are good agreed with the experimental value.
出处
《物理学报》
SCIE
EI
CAS
CSCD
北大核心
2009年第9期6091-6095,共5页
Acta Physica Sinica
基金
四川省青年科技基金(批准号:03ZQ026-061)
四川省教育厅重点实验室专项(批准号:2006ZD051)
四川省青年项目(批准号:07ZB104)
宜宾学院青年基金(批准号:2008Z10和2007Q05)资助的课题~~
关键词
MRCI
势能函数
力常数
光谱数据
MRCI
potential energy function
force constants
spectrum data