Open AccessHM+ and HM+‑He (M = Group 2 metal): Chemical or physical interactions?
Author(s) -
Joe P. Harris,
Hannah Dodson,
W. H. Breckenridge,
Timothy G. Wright
Publication year - 2014
Publication title -
the journal of chemical physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.071
H-Index - 357
eISSN - 1089-7690
pISSN - 0021-9606
DOI - 10.1063/1.4894227
Subject(s) - chemistry , group (periodic table) , atomic orbital , diatomic molecule , quantum chemical , atom (system on chip) , computational chemistry , metal , bent molecular geometry , chemical bond , molecular orbital , binding energy , electron density , atomic physics , crystallography , population , molecule , electron , physics , quantum mechanics , organic chemistry , computer science , embedded system , demography , sociology
We investigate the HM+–He complexes (M = Group 2 metal) using quantum chemistry. Equilibrium geometries are linear for M = Be and Mg, and bent for M = Ca–Ra; the explanation for this lies in the differing nature of the highest occupied molecular orbitals in the two sets of complexes. The difference primarily occurs as a result of the formation of the H–M+ bond, and so the HM+ diatomics are also studied as part of the present work. The position of the He atom in the complexes is largely determined by the form of the electron density. HM+. . . He binding energies are obtained and are surprisingly high for a helium complex. The HBe+. . . He value is almost 3000 cm−1, which is high enough to suspect contributions from chemical bonding. This is explored by examining the natural orbital density and by population analyses
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