摘要
利用分子势能函数的PG函数形式,采用时域有限差分法对激发态氧分子O2(a1Δg)的振动能级作量子力学计算.计算结果反映了O2(a1Δg)振动的非谐性性质,得到了O2(a1Δg)的谐性和非谐性光谱常数并与文献中的实验结果进行了比较,结果令人满意.
By using the potential energy function such as PG function, FiniteDifferenceTimeDomain(FDTD) method was applied in the quantum calculation for the molecular vibration of the excited state of O2(a1Δg). The numeral results reproduce the nonharmonic vibrational property of O2(a1Δg). Both harmonic and nonharmonic spectra constants of O2(a1Δg) were gained and compared with the experimental results. The results are acceptable.
出处
《西南师范大学学报(自然科学版)》
CAS
CSCD
北大核心
2003年第4期567-571,共5页
Journal of Southwest China Normal University(Natural Science Edition)