Calculation of highly excited vibrational levels: a prediagonalized Davidson scheme

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• 作者：Ribeiro ; Fabienne ; Iung ; Christophe ; Leforestier ; Claude
• 刊名：Chemical Physics Letters
• 出版年：2002
• 期刊代码：7_00092614
• 类别：ph
• 出版时间：August 19, 2002
• 卷：362
• 期：3-4
• 页码：199-204
• 文件大小：135 K

摘要

We present a new approach based on the Davidson algorithm which provides eigenvalues and eigenvectors of selected highly excited (ro)vibrational states of polyatomic molecules. The key ingredient is a prediagonalization&ndash;perturbation scheme applied to a subspace of a curvilinear normal modes basis set (including diagonal anharmonicities). The efficiency of this method is illustrated by computing all vibrational states of the H<sub>2sub>CO molecule, up to 9500cm<sup>&minus;1sup> of internal excitation. Convergence of the levels can be assessed during the iteration process by looking at the residual ||(H&minus;E<sub>αsub>)|Ψ<sub>αsub>mg align=center border=0 SRC=/images/glyphs/BEA.GIF>||.