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H2S·HOH or H2O·HSH, which is more stable in the water-hydrogen sulfide complex? |
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| Authors: | Y. -B. Wang Fu-Ming Tao Yuh-Kang Pan |
| Affiliation: | a Department of Chemistry, Guizhou University, Guiyang 550025, People's Republic of China b Department of Chemistry, Harvard University, Cambridge, MA 02138, USA c Department of Chemistry, Boston College, Chestnut Hill, MA 02157, USA |
| Abstract: | High-level ab initio calculations are carried out to study the relative stability of the two hydrogen bonded structures of water-hydrogen sulfide complex, one with water as the proton donor (A) and the other with hydrogen sulfide as the proton donor (B). The results show that structure A is considerably more stable than B at the correlated level, which is in contrast with previous results obtained from Hartree-Fock calculations. |
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