摘要
描述了将时域有限差分法应用于双原子分子振动能级的量子力学计算的方法。推导了含时Schr dinger方程的离散化公式 ,提出了对含时Schr dinger方程作数值求解的边界截断处理方法。在此基础上 ,利用HF分子的势能函数 ,对HF分子的振动能级进行了数值计算。结果表明 ,将时域有限差分法应用于双原子分子振动能级的量子力学计算是方便可行的。计算结果令人满意。
A Finite Difference Time Domain(FD-TD) method applied in the quantum calculation for the molecular vibration of diatomics is described. The discrete form of the Schrdinger equation is derived. The boundary cut off condition is suggested. The vibration levels of HF are numerally calculated based on its potential energy function. It is convenient to apply the Finite Difference Time Domain method in the quantum calculation for the molecular vibration of diatomics and the numeral results are acceptable.
出处
《原子与分子物理学报》
CAS
CSCD
北大核心
2000年第4期576-582,共7页
Journal of Atomic and Molecular Physics
