COMPUTATIONAL HIGH-FREQUENCY OVERTONE SPECTRA OF THE WATER AMMONIA COMPLEX
作者： Elina Sälli , Teemu Salmi , Lauri Halonen
DOI: 10.1021/JP205529C
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摘要: We have computed vibrational high-frequency overtone spectra of the water–ammonia complex, H2O–NH3, and its isotopomers. The complex has been modeled as two independently vibrating monomer units. internal coordinate Hamiltonians for each unit constructed using exact gas phase kinetic energy operators. potential dipole moment surfaces calculated with explicitly correlated coupled cluster method CCSD(T)-F12A valence triple-ζ VTZ-F12 basis around equilibrium geometry complex. eigenvalues variationally eigenfunctions obtained used to compute intensities absorption transitions. In water molecule acts proton donor symmetry is broken. hydrogen-bonded OH bond oscillator undergoes a large redshift intensity enhancement compared free hydrogen bond. Broken degeneracy asymmetric vibrations, quenched inversion splittings, blueshift...
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