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DFT calculations of static dipole polarizabilities and hyperpolarizabilities for the boron clusters B n ( n =3–8,10)
Author(s) -
Reis H.,
Papadopoulos M. G.,
Boustani I.
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)78:2<131::aid-qua6>3.0.co;2-3
Subject(s) - hyperpolarizability , polarizability , dipole , chemistry , atom (system on chip) , boron , cluster (spacecraft) , density functional theory , coupled cluster , atomic physics , computational chemistry , molecular physics , molecule , physics , organic chemistry , computer science , programming language , embedded system
The static electric dipole polarizabilities and second‐order hyperpolarizabilities of several bare boron clusters have been calculated with density functional theory. The average second‐order hyperpolarizability γ av reaches a saturation limit of about 50,000 a.u. already with B 5 for a given type of structure. The average polarizability per atom shows overall a decrease with increasing cluster size, while the average second hyperpolarizability per atom first increases from B 3 to B 6 , and then starts to decrease. For the noncentrosymmetric clusters dipole moments and first‐order hyperpolarizabilities are reported. © 2000 John Wiley & Sons, Inc. Int J Quant Chem 78: 131–135, 2000