Equation of motion coupled cluster theory calculations of the X-ray emission spectroscopy of water

• DOI: 10.1016/j.cplett.2012.05.059
• Publication Date: 2012-06-01T21:03:42Z
• Authors: Nicholas A. Besley
• Keywords: Water cluster; Coupled cluster

The equation of motion coupled cluster theory including single and double excitations (EOM-CCSD) method is applied to study the X-ray emission spectroscopy water. For 1b1 orbital, a difference about 0.7 eV predicted between tetrahedrally coordinated water molecule in which molecules accepting hydrogen bonds are absent, as proton dissociated from 3a1 orbitals become closer energy. resonantly excited spectrum for 4a1 orbital shows red-shift bands reduction intensity band.