Structure and potential energy surface of K+· CX2
MI Alomari, JN Dawoud - Journal of Molecular Structure: THEOCHEM, 2010 - Elsevier
The potential energy surface of K+· CO2 and K+· CS2 complexes are determined at high
levels of ab initio theory (CCSD), B3LYP, and MP2 using different basis sets. These
calculations predict the existence of three minima for K+· CO2 complex; linear, quadrilateral
and Y-shape, and two minima for K+· CS2 complex; bent and Y-shape. In addition, the
binding energies, and other thermodynamic quantities are calculated at different levels of
theories. Our calculations show that the difference in the global minima geometries of both …
levels of ab initio theory (CCSD), B3LYP, and MP2 using different basis sets. These
calculations predict the existence of three minima for K+· CO2 complex; linear, quadrilateral
and Y-shape, and two minima for K+· CS2 complex; bent and Y-shape. In addition, the
binding energies, and other thermodynamic quantities are calculated at different levels of
theories. Our calculations show that the difference in the global minima geometries of both …
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