Absorption and resonance Raman study of the pyromellitic diahydride anion via density functional theory

被引：12

作者：

Andruniow, T ^{[1
]}

Pawlikowski, M ^{[1
]}

机构：

[1] Jagiellonian Univ, Fac Chem, Dept Theoret Chem, PL-30060 Krakow, Poland

来源：

CHEMICAL PHYSICS LETTERS | 2000年 / 321卷 / 5-6期

关键词：

D O I：

10.1016/S0009-2614(00)00366-3

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The electronic structure of the low-energy states of the pyromellitic diahydride (PMDA) anion is investigated in terms of the VWN (Vosco-Wilk-Nusair) the BP (Becke-Perdew) and the B3LYP density functional (DF) methods employed with 6-31G* basis sets. All the methods are shown to reproduce correctly the absorption and resonance Raman spectra in the region corresponding to the low-energy 1(2)A(u) --> 1(2)B(3g) transition. The discrepancies between the theory and experiment are attributed to a (weak) Dushinsky effect predominately due to a mixing of the nu(3) = 1593 cm(-1) and nu(4) = 1342 cm(-1) vibrations in the 1(2)B(3g) state of the PMDA radical. (C) 2000 Elsevier Science B.V. All rights reserved.

引用

页码：485 / 490

页数：6

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