2014 Volume 13 Issue 4 Pages 250-256
H3+, H3 and H3− are the simplest homo nucleus three atomic molecules and examples of three center two/three/four electron bond respectively. The structure of H3+ takes the equilateral triangle that three H atomic nuclei become equivalent, because two electrons of H3+ occupy the first node-less σorbital. In the case of H3 and H3−, an electron (or two electrons) occupies the second σorbital which has a node through an H atom and a center of H-H bond of the equilateral triangle of H3+. Thus, the structures of H3 and H3− become linear. In this note, we show the angular dependence of molecular structure, orbital energy, total energy and Mulliken charge of H3+, H3 and H3− using HF/6–311++G**.