Vibrational energy distribution analysis (VEDA): Scopes and limitations

被引：1640
作者：
Jamroz, Michal H. [1 ]
机构：
[1] Ind Chem Res Inst, PL-01793 Warsaw, Poland
来源：
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 2013年 / 114卷
关键词：
PED; VEDA; Vibrational spectra; Interpretation; Theoretical spectra; CORRELATED MOLECULAR CALCULATIONS; NONLINEAR-OPTICAL PROPERTIES; SPECTROSCOPIC FT-IR; GAUSSIAN-BASIS SETS; HOMO-LUMO ANALYSIS; AB-INITIO HF; ELECTRONIC-STRUCTURE; POTENTIAL-ENERGY; 1ST-ORDER HYPERPOLARIZABILITY; RAMAN-SPECTROSCOPY;
D O I：
10.1016/j.saa.2013.05.096
中图分类号：
O433 [光谱学];
学科分类号：
0703 ; 070302 ;
摘要：
The principle of operations of the VEDA program written by the author for Potential Energy Distribution (PED) analysis of theoretical vibrational spectra is described. Nowadays, the PED analysis is indispensible tool in serious analysis of the vibrational spectra. To perform the PED analysis it is necessary to define 3N-6 linearly independent local mode coordinates. Already for 20-atomic molecules it is a difficult task. The VEDA program reads the input data automatically from the Gaussian program output files. Then, VEDA automatically proposes an introductory set of local mode coordinates. Next, the more adequate coordinates are proposed by the program and optimized to obtain maximal elements of each column (internal coordinate) of the PED matrix (the EPM parameter). The possibility for an automatic optimization of PED contributions is a unique feature of the VEDA program absent in any other programs performing PED analysis. (C) 2013 Elsevier B.V. All rights reserved.
引用
收藏
页码：220 / 230
页数：11
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