摘要
通过量子近似计算研究了甲醇的荧光光谱.将甲醇分子近似看成双原子分子,甲基和羟基分别为原子实,氧原子未共享电子对看成价电子.利用数值计算的方法对双原子分子电子能级差进行估算,得到电子能级差为一个仅与分子线度相关的函数.然后把C-O键长作为分子线度代入前面得到的函数中,算出甲醇分子主跃迁能级差,并将所得结果与实验值进行对比,误差仅为2.2%,理论计算与实验结果吻合.
The fluorescent spectra of methanol was studied. Methanol was regarded as diatomic molecule approximatively,methyl and hydroxy were regarded as atomic massion respectively in experiment. The difference of electronic energy level of diatomic molecule was estimated by the means of numerical calculation,and then it was denoted in a function just related to molecular size. The bond length of C-O qua the molecular size was substituted into anterior function to calculate the central difference of transition energy level. Comparing the result with experimental value,the error is 2.2% ,it indicates that the theory and the experiment inosculate very well.
出处
《光子学报》
EI
CAS
CSCD
北大核心
2008年第7期1433-1435,共3页
Acta Photonica Sinica
基金
国家自然科学基金(20671044)资助
