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Bonding analysis for NgAuOH (Ng = Kr, Xe)
Author(s) -
Zhang Ping Xia,
Zhao Yong Fang,
Hao Feng You,
Li Xin Ying
Publication year - 2007
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.21561
Subject(s) - noble gas , multipole expansion , chemistry , covalent bond , noble metal , binding energy , dipole , atomic physics , metal , computational chemistry , physics , quantum mechanics , organic chemistry
Noble‐gas‐noble‐metal hydroxides NgAuOH (Ng = Kr, Xe) are investigated at the MP2 theoretical level. All species are found to be in C s symmetry with an approximate linear NgAuO moiety. The noble‐gas‐noble‐metal bond lengths are comparable with covalent limits, and the corresponding binding energies have been computed to be 59.6 and 83.4 kJ/mol for KrAuOH and XeAuOH, respectively. Except the charge‐induced dipole contribution to the binding energies, the remainder could be ascribed to the higher‐order charge‐induction energies, dispersion energies, the contributions of multipole moments on AuOH and covalent effects. The title species are sufficiently chemical bound and are expected to be stable species theoretically. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2008