A tug-of-war between electronic excitation and confinement in a dynamical context

Sarkar, Utpal ; Khatua, Munmun ; Chattaraj, Pratim Kumar (2012) A tug-of-war between electronic excitation and confinement in a dynamical context Phys. Chem. Chem. Phys., 14 (5). pp. 1716-1727. ISSN 1463-9076

Full text not available from this repository.

Official URL: http://doi.org/10.1039/C1CP22862E

Related URL: http://dx.doi.org/10.1039/C1CP22862E

Abstract

Quantum fluid density functional theory has been used to study the time evolution of various reactivity parameters such as hardness, electrophilicity, entropy, chemical potential, polarizability, electronegativity etc. in a confined environment during time dependent processes like atom–ion collision and atom–field interaction. Responses in the reactivity parameters of the helium atom, in the dynamical context, for ground state as well as in excited state, have been reported. The confinement is incorporated through a Dirichlet type boundary condition. With a decrease in the size of the cylindrical box, the system gets harder and less polarizable. Simultaneous excitation and confinement may bring back the ground state behavior.

Item Type:Article
Source:Copyright of this article belongs to Royal Society of Chemistry
ID Code:133829
Deposited On:30 Dec 2022 09:47
Last Modified:30 Dec 2022 09:47

Repository Staff Only: item control page