Fisher Information Study in Position and Momentum Spaces for Elementary Chemical Reactions

被引：55

作者：

Lopez-Rosa, Sheila ^{[1
,2
]}

Esquivel, Rodolfo O. ^{[1
,3
]}

Carlos Angulo, Juan ^{[1
,2
]}

Antolin, Juan ^{[1
,4
]}

Dehesa, Jesus S. ^{[1
,2
]}

Flores-Gallegos, Nelson ^{[3
]}

机构：

[1] Univ Granada, Inst Carlos Fis Teor & Computac 1, E-18071 Granada, Spain

[2] Univ Granada, Dept Fis Atom Mol & Nucl, E-18071 Granada, Spain

[3] Univ Autonoma Metropolitana, Dept Quim, Mexico City 09340, DF, Mexico

[4] Univ Zaragoza, Dept Fis Aplicada, EUITIZ, Zaragoza 50018, Spain

来源：

JOURNAL OF CHEMICAL THEORY AND COMPUTATION | 2010年 / 6卷 / 01期

关键词：

TRANSITION-STATE; DIPOLE POLARIZABILITY; DENSITY; ENTROPY; HARDNESS; ATOMS; COMPLEXITY; REACTIVITY; MOLECULES; ENERGY;

D O I：

10.1021/ct900544m

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 utility of the Fisher information measure is analyzed to detect the transition state, the stationary points of a chemical reaction, and the bond breaking/forming regions of elementary reactions such as the simplest hydrogen abstraction and the identity S(N)2 exchange ones. This is performed by following the intrinsic reaction path calculated at the MP2 and QCISD(T) levels of theory with a 6-311++G(3df, 2p) basis set. Selected descriptors of both position and momentum space densities are utilized to support the observations, such as the molecular electrostatic potential (MEP), the hardness, the dipole moment, along with geometrical parameters. Our results support the concept of a continuum of transient of Zewail and Polanyi for the transition state rather than a single state, which is also in agreement with reaction force analyses.

引用

页码：145 / 154

页数：10

共 82 条

[1] Fisher-Shannon plane and statistical complexity of atoms [J].