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Structure and dissociation energy of weakly bound H 2 n +1 + ( n = 5−8) complexes
Author(s) -
Seo HyunIl,
Sun JuYong,
Shin ChangHo,
Kim SeungJoon
Publication year - 2006
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.21212
Subject(s) - dissociation (chemistry) , chemistry , ab initio , bond dissociation energy , atomic physics , quantum , zero point energy , computational chemistry , physics , quantum mechanics , organic chemistry
The geometrical parameters, vibrational frequencies, and dissociation energies for H 2n+1 +(n = 5–8) clusters have been investigated using high level ab initio quantum mechanical techniques with large basis sets. The highest level of theory employed in this study is TZ2P CCSD(T). The C 1 structure of H 15 +is predicted to be a global minimum, while the C s structure of H 15 +is calculated to be a transition state. Harmonic vibrational frequencies are also determined at the DZP and TZ2P CCSD levels of theory. The dissociation energies, D e , for H 2n+1 +(n = 5–8) have been predicted using energy differences at each optimized geometry, and zero‐point vibrational energies (ZPVEs) are considered to compare with experimental values. The dissociation energies ( D o ) have been predicted to be 1.69, 1.65, 1.65, and 1.46 kcal · mol for H 11 + , H 13 + , H 15 +( C 1 symmetry) and H 17 + , respectively, at the TZ2P CCSD(T) level of theory. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2007