根据CO分子吸附在过渡金属Pt表面的CO-Pt体系相互作用近似模型,采用类Rose势,利用有限差分方程和量子力学方法求解CO-Pt体系的Schr dinger方程,得出CO-Pt体系波函数的数值解.进一步将所得的波函数进行离散Fourier变换,从频谱的极大值得到体系的本征振动能量,并拟合成非谐性光谱项表达式,同时对这些数值解进行定量分析.用同样方法计算自由态的基态CO的本征振动能量和非谐性光谱项,与CO-Pt吸附体系的结果相比较.结果表明,CO-Pt体系的本征振动仍接近谐振动,高阶项较小,其本征振动频率比自由基态CO的振动频率低.According to the interaction approximate model of the CO-Pt system between CO and a Pt surface,using finite difference equation and quantum-mechanical method,the numerical solution of the wave function of CO-Pt system is obtained by solving the Schrdinger equation of CO-Pt system with the Rose-like potential.Additionally,through the discrete Fourier transform(DFT),the eigenvibrational energies are obtained from the frequency spectra of the wave function.The anharmonic spectrum expression and the quantitative analysis are given.The result is compared to that of the free ground-state CO molecule which is calculated by the same method.It is shown that the vibrational state of the CO-Pt system is near to harmonic oscillation with small high-order terms,and the eigenvibrational frequencies of CO-Pt system are lower than that of the free ground-state CO.国家自然科学基金(10225420,90206039);; 福建省自然科学基金(2006J0170)资
