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Charge transfer associated with the physical process of hardness equalization and the chemical event of the molecule formation and the dipole moments
Author(s) -
Ghosh Dulal C.,
Islam Nazmul
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.22653
Subject(s) - dipole , charge (physics) , bond dipole moment , chemistry , atom (system on chip) , moment (physics) , molecule , atomic physics , kernel (algebra) , heteronuclear molecule , molecular physics , electric dipole moment , chemical physics , computational chemistry , physics , quantum mechanics , mathematics , combinatorics , computer science , embedded system
In this article, we have basically launched a search whether the dipole charge and dipole moment of heteronuclear diatomics can be justifiably evaluated in terms of charge transfer kernel using the hardness equalization principle as basis. We have derived a formula for computing dipole charge ( q ) on the basis of hardness equalization principle as q = a δ + b, where “ a ” and “ b ” are the constants and “δ” is the kernel of charge transfer from less hard atom to more hard atom during the rearrangement of charge on molecule formation. We have computed the dipole charges and dipole moments of as many as six different sets of compounds of widely diverse physicochemical behavior in terms of the algorithm derived in the present work. The computed dipole charge nicely reveals the known chemicophysical behavior of such compounds as are brought under the study. A comparative study of the nature of variation of theoretically evaluated and experimentally determined dipole moments reveals that there is an excellent agreement between the two sets of dipole data. Thus, the new algorithm derived for the calculation of the dipole charge using the hardness equalization principle as a basis is efficacious in computing the distribution and rearrangement of charge associated with the chemical event of molecule formation. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011