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Hybrid density functional theory study of hydrogen cluster aromaticity by computing their relative energies and magnetic properties
Author(s) -
Jursic Branko S.
Publication year - 1999
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(1999)73:5<451::aid-qua8>3.0.co;2-o
Subject(s) - singlet state , density functional theory , aromaticity , chemistry , cluster (spacecraft) , hydrogen , coupled cluster , electronic structure , triplet state , computational chemistry , hybrid functional , atomic physics , physics , molecule , excited state , computer science , programming language , organic chemistry
Magnetic properties and energies of linear and planar hydrogen clusters in their singlet and triplet electronic states were computed with the B3LYP hybrid density functional theory method. The energy of cyclization and change of magnetic properties in the course of cyclization of isoelectronic hydrogen clusters were used as criteria for aromaticity of these hydrogen clusters. Although only σ‐electrons were involved, it was demonstrated that stability, as well as the change of magnetic properties in the singlet electronic state follow Hückel's rule, while in their triplet electronic state they follow Möbius' aromatic rule. ©1999 John Wiley & Sons, Inc. Int J Quant Chem 73: 451–458, 1999