Browsing by Author "Ariyarathna, Isuru"

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First Principle Studies on Ground and Excited Electronic States: Chemical Bonding in Main-Group Molecules, Molecular Systems with Diffuse Electrons, and Water Activation using Transition Metal Monoxides

Ariyarathna, Isuru (2021-03-01)

Potential energy profiles can be used to investigate the origins of chemical bonding of molecules. Such profiles were adopted to show the propagation of lone pair electrons of N2(X1Σg+) to the vacant orbital of O(1D) or ...