质量加权坐标系下水分子2种特殊振动模式的DVR计算  

DVR Scheme for Calculation of Two Vibrational Special Patterns of Water in Massweighted Coordinates

作　　者：蔡爱敏[1] 陈建 孟庆田[1] 

机构地区：[1]山东师范大学物理与电子科学学院,山东济南250014 [2]山东省实验中学,山东济南250001

出　　处：《河北师范大学学报（自然科学版）》2007年第2期181-183,共3页Journal of Hebei Normal University：Natural Science

基　　金：国家自然科学基金(10574083);山东省自然科学基金(Y2006A23)

摘　　要：在质量加权坐标系下用离散变量表示(DVR)方案研究了H2O基电子态2种特殊振动模式的振动光谱.计算中应用多项式函数拟合从头算结果得到的内坐标系下的基态解析势能面,经坐标变换得到质量加权坐标系下的相应势能面.分子的哈密顿形式在质量加权坐标下给出.用H2O振动能级的计算验证算法的可行性,从而为二维多光子电离光电子能谱的模拟奠定理论基础.The vibrational spectra of two special patterns for H20 ground electronic state were investigated using discrete variable representation （DVR）scheme in mass - weighted coordinates. The analytical potential energy surface used in the calculation was obtained by fitting the polynomial function to the ab initio results in internal coordinates. This surface was then transformed into one in mass weighted coordinates by coordinates transformation. The Hamiltonian of molecule was expressed in mass-weighted coordinates. The feasibility of arithmetic was demonstrated by calculating the vibrational spectrum of H20, which established the theoretical foundation for simulating multiphoton ionization photoelectron spectrum in two dimentions.

关 键 词：质量加权坐标 离散变量表示 振动光谱 

分 类 号：O411.3[理学—理论物理] O434.13[理学—物理]