Reactivity Dynamics of a Confined Molecule in Presence of an External Magnetic Field

被引：23

作者：

Khatua, Munmun ^{[1
,3
,4
]}

Sarkar, Utpal ^{[2
,5
]}

Chattaraj, Pratim Kumar ^{[1
,3
,4
]}

机构：

[1] Indian Inst Technol, Dept Chem & Ctr Theoret Studies, Kharagpur 721302, W Bengal, India

[2] Assam Univ, Dept Phys, Silchar 788011, Assam, India

[3] Indian Inst Technol, Dept Chem, Kharagpur 721302, W Bengal, India

[4] Indian Inst Technol, Ctr Theoret Studies, Kharagpur 721302, W Bengal, India

[5] Assam Univ, Dept Phys, Silchar 788011, Assam, India

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2015年 / 115卷 / 03期

关键词：

external magnetic field; confined molecule; reactivity dynamics; stability; hardness; DENSITY-FUNCTIONAL THEORY; HARTREE-FOCK CALCULATIONS; POTENTIAL-ENERGY SURFACES; X-RAY-SPECTRUM; HYDROGEN MOLECULE; GROUND-STATE; CHEMICAL-REACTIVITY; EXCITED-STATES; H-2; MOLECULE; ATOMS;

D O I：

10.1002/qua.24801

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：

Reactivity dynamics and stability of a confined hydrogen molecule in presence of an external magnetic field has been studied using quantum fluid density functional theory. Dynamic profiles of various reactivity parameters such as hardness, electrophilicity, magnetizability, phase volume, entropy, etc. have been studied within a confined environment. Responses in the reactivity parameters as well as the associated electronic structure principles validate the stability of the confined H-2 molecule in ground and excited states in presence of an external magnetic field. Confinement to the system has been imposed by the Dirichlet type boundary condition. Confinement and excitation act in opposite directions. Ground state type dynamics is obtained on simultaneous electronic excitation and confinement. (c) 2014 Wiley Periodicals, Inc.

引用

页码：144 / 157

页数：14