Ab initio electronic structure investigation of protonated mixed rare gas dimers [NeHHe]+, [ArHHe]+ and [ArHNe]+

被引：14

作者：

Koner, Debasish ^{[1
]}

Vats, Anurag ^{[1
]}

Vashishta, Manish ^{[1
]}

Panda, Aditya N. ^{[1
]}

机构：

[1] Indian Inst Technol, Dept Chem, Gauhati 781039, India

来源：

COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2012年 / 1000卷

关键词：

Protonated rare gas dimers; Binding energy; Vibrational frequency; Coupled cluster method; POTENTIAL-ENERGY SURFACE; MATRIX-ISOLATION; KR; XE; HYDROGEN; AR; SPECTRA; IONS; PHOTOGENERATION; COMPLEXES;

D O I：

10.1016/j.comptc.2012.09.004

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The equilibrium structures and bonding features of [NeHHe](+), [ArHHe](+), and [ArHNe](+) are investigated using correlated ab initio methods and a large number of basis sets. For all the three systems, linear structures with the hydrogen atom in the middle have been found to be the most stable. The bond lengths of argon atoms with hydrogen are shorter than the HeH and NeH bond lengths in [ArHHe](+) and [ArHNe](+) , respectively. This leads to the dissociation energies being very large for breaking the heavier rare gas-hydrogen atom bond. In [NeHHe](+), the NeH bond length is larger than HeH length. In addition to the global minima, two other local minima are also located for each of the systems with either of the rare gases in the middle. All the stable geometries are characterized by frequency calculations. (C) 2012 Elsevier B.V. All rights reserved.

引用

页码：19 / 25

页数：7

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