scholarly journals A theoretical investigation of the geometries, vibrational frequencies, and binding energies of several alkali halide dimers

1993 ◽  
Vol 98 (3) ◽  
pp. 2182-2190 ◽  
Author(s):  
Robert P. Dickey ◽  
David Maurice ◽  
Robert J. Cave ◽  
Richard Mawhorter
Keyword(s):  
Theoretical Investigation ◽  
Alkali Halide ◽  
Vibrational Frequencies ◽  
Binding Energies

A combined experimental/theoretical investigation of the He + ICl interactions: Determination of the binding energies of the T-shaped and linear He⋯I35Cl(X,v″ = 0) conformers

2004 ◽  
Vol 6 (23) ◽  
pp. 5275-5282 ◽  
Author(s):  
David S. Boucher ◽  
Joshua P. Darr ◽  
Matthew D. Bradke ◽  
Richard A. Loomis ◽  
Anne B. McCoy
Keyword(s):  
Theoretical Investigation ◽  
Binding Energies

Theoretical Investigation of Square-Planar MXe42+ (M = Cu, Ag, Au) Cations

2009 ◽  
Vol 62 (11) ◽  
pp. 1556 ◽  
Author(s):  
PingXia Zhang ◽  
YongFang Zhao ◽  
XiuDan Song ◽  
GuoHua Zhang ◽  
Yang Wang
Keyword(s):  
Theoretical Investigation ◽  
Electrostatic Interactions ◽  
Relativistic Effect ◽  
Noble Gas ◽  
Theoretical Estimate ◽  
Binding Energies ◽  
Bonding Mechanism ◽  
Metal Bonding ◽  
Square Planar ◽  
Doubly Charged

The structures, stabilities, and bonding mechanism of the square-planar doubly charged MXe42+ (M = Cu, Ag, Au) cations have been investigated at the UB3LYP and UMP2 theoretical levels. At the best theoretical estimate, the M–Xe bond lengths are calculated to be 266.2, 273.6, and 273.8 pm, and the corresponding binding energies with respect to M2+ and four xenon atoms are 771.49, 820.57, and 908.47 kJ mol–1, respectively, along the series Cu – Ag – Au. Owing to an unusually high relativistic effect, gold evidently tends to be strongly bonded to the noble gas atoms in comparison with copper and silver. The electrostatic interactions play an important role in divalent noble-gas–noble-metal bonding. Apart from CuXe42+, the square-planar MXe42+ cations are stable enough to be prepared in experiments.

Binding Energies of Alkali Halide Molecules

1961 ◽  
Vol 34 (6) ◽  
pp. 2069-2078 ◽  
Author(s):  
G. M. Rothberg
Keyword(s):  
Alkali Halide ◽  
Binding Energies
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