Reactivity dynamics of a confined molecule in presence of an external magnetic field

Khatua, Munmun ; Sarkar, Utpal ; Chattaraj, Pratim Kumar (2014) Reactivity dynamics of a confined molecule in presence of an external magnetic field International Journal of Quantum Chemistry, 115 (3). pp. 144-157. ISSN 00207608

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Official URL: http://doi.org/10.1002/qua.24801

Related URL: http://dx.doi.org/10.1002/qua.24801

Abstract

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 H2 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.

Item Type:Article
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ID Code:133701
Deposited On:30 Dec 2022 04:16
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