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On the possibility of binding of two electrons to dipole potentials
Author(s) -
Skurski Piotr,
Gutowski Maciej,
Simons Jack
Publication year - 2000
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/(sici)1097-461x(2000)76:2<197::aid-qua9>3.0.co;2-d
Subject(s) - dipole , electron , moment (physics) , limit (mathematics) , atomic physics , physics , chemistry , electric dipole transition , charge (physics) , transition dipole moment , core electron , electric dipole moment , magnetic dipole , quantum mechanics , mathematics , mathematical analysis
The possibility of binding two electrons by the fixed finite dipole (FFD) potential due to two point charges + qe and − qe separated by the distance R is explored at the full configuration interaction level with extended basis sets. The critical value of the dipole moment μ= qR required to bind two electrons tends to infinity for small q ( q ≈0.91 e ) and decreases precipitously as q increases. In the limit of very large q (and small R ), this critical dipole moment seems to approach a limit below 2 Debyes (D). It is shown analytically that in the point dipole limit this critical dipole value will approach that for binding a single electron. An extension of the FFD model to include effects of inner‐shell core electrons allows the Li − , Na − , and K − cases (with a −1 e charge at R ) also to be examined. FFD‐plus‐core systems display even larger critical dipoles (113, 129, and 141 D, respectively) than does the + qe /− qe FFD potential (92.2 D). These findings suggest that it will be difficult to find a real molecule that can bind (by ≈1 cm −1 ) two electrons via its dipole potential. Finally, a simple electrostatic model is introduced which permits the critical dipole value of the FDD and its core–orbital extension to be evaluated rather well. © 2000 John Wiley & Sons, Inc. Int J Quant Chem 76: 197–204, 2000