摘要
为了验证质量加权坐标系算法的可行性,用离散变量表示(DVR)方法研究了H2O基电子态两种特殊振动模式的振动光谱,得到了与其他计算方法相近的结果。证明了在进行光电子模拟时引入质量加权是可行的。
In order to validate the feasibility of the coordinate algorithm, the vibrational spectra of two special patterns for H2O ground electronic state were investigated in using discrete variable representation （DVR） scheme in mass-weighted coordinates and received the similar results in using other arithmetics. Thereby it is feasible to import the mass-weighted coordinates when simulating photoelectron energy spectrum.
关键词
势能面
质量加权坐标
离散变量表示
振动光谱
potential energy surface
mass-weighted coordinates
discrete variable representation
vibrational spectra
