Title of article :
Electronic properties of a methane–water solution
Author/Authors :
Mateus، نويسنده , , Margarida P.S. and Galamba، نويسنده , , Nuno and Cabral، نويسنده , , Benedito J. Costa and Coutinho، نويسنده , , Kaline and Canuto، نويسنده , , Sylvio، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2011
Pages :
7
From page :
183
To page :
189
Abstract :
Electronic properties of a methane–water solution were investigated by a sequential quantum mechanical/molecular dynamics approach. Upon hydration methane acquires an induced dipole moment of ∼0.5 ± 0.2 D. This is related to polarisation effects and to weak methane–water hydrogen bond interactions. From gas phase to solution, the first vertical excitation and ionisation energies of methane are red-shifted by 0.45 ± 0.25 and 0.87 ± 0.40 eV, respectively. We also report results for the dynamic polarisability of methane in water. In comparison with water, no difference was found for the average monomeric dipole moment of water molecules in close interaction with methane.
Journal title :
Chemical Physics Letters
Serial Year :
2011
Journal title :
Chemical Physics Letters
Record number :
1931128
Link To Document :
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