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Static and dynamic dipole polarizabilities and electron density at origin: Ground and excited states of hydrogen atom confined in multiwalled fullerenes
Author(s) -
Motapon O.,
Ndengue S. A.,
Sen K. D.
Publication year - 2011
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22996
Subject(s) - excited state , polarizability , dipole , ground state , atomic physics , hydrogen atom , fullerene , atom (system on chip) , basis set , multireference configuration interaction , molecular physics , chemistry , density functional theory , physics , configuration interaction , quantum mechanics , computational chemistry , molecule , computer science , group (periodic table) , embedded system
We report accurate computations of static and dynamic dipole polarizabilities for the ground and excited states of hydrogen atom confined at the center of either a single and/or multiwalled fullerene cage, using the Galerkin variational method developed on a B‐spline basis set. The results obtained in the cage‐free case are in good agreement with other numerical techniques such as the mapped Fourier grid method. It is shown that the addition of new walls does not modify the polarizability of the ground state, but changes significantly those of the excited states. A condition on the ratio of the scaled second derivative of density to the scaled density evaluated at the nuclear position is tested in case of the cage confined atoms for the first time, and the significance of such numerical results are discussed. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2011