Δ态氧分子振动光谱的量子力学计算

The Quantum Calculation for the Molecular Vibrational Spectra of Δ Oxygen

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, FiniteDifferenceTimeDomain(FDTD) method was applied in the quantum calculation for the molecular vibration of the excited state of O2(a1Δg). The numeral results reproduce the nonharmonic vibrational property of O2(a1Δg). Both harmonic and nonharmonic spectra constants of O2(a1Δg) were gained and compared with the experimental results. The results are acceptable.