中国物理B ›› 2000, Vol. 9 ›› Issue (3): 180-183.doi: 10.1088/1009-1963/9/3/005
朱俊1, 陈向荣2, 芶清泉2
Zhu Jun (朱俊)a, Chen Xiang-rong (陈向荣)b, Gou Qing-quan (芶清泉)b
摘要: A five-parameter nonlinear model is introduced to the description of the stretching vibrational modes of benzene molecule in the electronic ground state, and is applied for the first time to the calculations of energy levels of C-H and C-D stretches of C6H6 and C6D6 in vapor phase. The results obtained agree well with the experimental vibrational energy levels and with the results obtained from other model calculations. Moreover, our model calculations predict accurately some new overtone and combination bands that have not been studied experimentally.
中图分类号: (General molecular conformation and symmetry; stereochemistry)