The change in the vibrational anharmonicity for FHRg, FArHRg, FArHN2 and FArHP2 (Rg=Ne, Ar, Kr) |
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| Authors: | Sean AC McDowell |
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| Institution: | aDepartment of Biological and Chemical Sciences, The University of the West Indies, Cave Hill Campus, Bridgetown, Barbados |
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| Abstract: | The change in the vibrational anharmonic constant for the linear hydrogen-bonded complexes FHRg, FArHRg, FArHN2, FArHP2 (Rg=Ne, Ar, Kr) was determined at the MP2/6-311++G(3df,3pd) level of theory. It was found that in the vibrationally red-shifted complexes, hydrogen bond formation increases the anharmonic constant while in the vibrationally blue-shifted species (except FArHNe) the anharmonic constant decreases on complexation. |
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| Keywords: | Vibrational frequencies Anharmonic constant Blue shift Hydrogen bonding Rare-gas compound |
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