Treatment of the Multimode Jahn-Teller Problem in Small Aromatic Radicals

被引：18

作者：

Gruden-Pavlovic, Maja ^{[2
]}

Garcia-Fernandez, Pablo ^{[3
]}

Andjelkovic, Ljubica ^{[1
]}

Daul, Claude ^{[4
]}

Zlatar, Matija ^{[1
]}

机构：

[1] Univ Belgrade, IHTM, Ctr Chem, Belgrade, Serbia

[2] Univ Belgrade, Fac Chem, Belgrade, Serbia

[3] Univ Cantabria, E-39005 Santander, Spain

[4] Univ Fribourg, Dept Chem, CH-1700 Fribourg, Switzerland

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2011年 / 115卷 / 39期

基金：

瑞士国家科学基金会;

关键词：

ENERGY COMPONENT ANALYSIS; DENSITY-FUNCTIONAL THEORY; AB-INITIO MCSCF; KINETIC-ENERGY; GROUND-STATE; ELECTRON-DENSITY; EXCITED-STATES; LIGAND-FIELD; SQUARE-ROOT; DFT;

D O I：

10.1021/jp206083j

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 family of the Jahn-Teller (JT) active hydrocarbon rings, CH (n = 5-7), was analyzed by the means of multideterminantal density functional theory (DFT) approach. The multimode problem was addressed using the intrinsic distortion path (IDP) method, in which the JT distortion is expressed as a linear combination of all totally symmetric normal modes in the low symmetry minimum energy conformation. Partitioning of the stabilization energy into the various physically meaningful terms arising from Kohn Sham DFT has been performed to get further chemical insight into the coupling of the nuclear movements and the electron distribution.

引用

页码：10801 / 10813

页数：13

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