Open AccessStudies on structures and photoelectron spectroscopy of GamPn and GamP-n clusters
Author(s) -
Jia Wen-Hong,
Haixia Wu
Publication year - 2004
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.53.1056
Subject(s) - singlet state , density functional theory , adiabatic process , symmetry (geometry) , x ray photoelectron spectroscopy , basis set , physics , basis (linear algebra) , atomic physics , materials science , molecular physics , quantum mechanics , geometry , nuclear magnetic resonance , excited state , mathematics
Using density functional theory associated with the B3LYP method with 6—31G* basis set, we have carried out the optimizing calculations of the geometry, electronic state and vibrational frequency for GamP-n(m+n≤5) clusters, moreover, discussed the vertical detachment energy of GamP-n and the adiabatic electron affinities of GamPn. The results show that the structures with singlet have higher symmetry, while the one with doublet has lower symmetry.