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The equation of motion coupled cluster theory including single and double excitations (EOM-CCSD) method is applied to study the x-ray emission spectroscopy of water. For the 1b1 orbital, a difference of about 0.7 eV is predicted between a tetrahedrally coordinated water molecule and a water molecule in which water molecules accepting hydrogen bonds are absent, and as a proton is dissociated emission from the 1b1 and 3a1 orbitals become closer in energy. The resonantly excited x-ray emission spectrum for the 4a1 orbital shows a red-shift in the bands and a reduction in intensity for the 3a1 band.
Highlights
► X-ray emission spectroscopy computed with the EOM-CCSD method. ► Calculation of the X-ray emission spectrum of water. ► Analysis of the splitting of the 1b1 band. ► Resonantly excited X-ray emission spectrum computed.
| Authors: | Nicholas A. Besley | |
| Journal: | Chemical Physics Letters | |
| Year: | 2012 | |
| DOI: | 10.1016/j.cplett.2012.05.059 | |
| Publication date: | 04-06-2012 |
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