Effect of hydrogen bond formation on the elastic molecular scattering: a case study with methanol
作者： Ednilsom Orestes , Puspitapallab Chaudhuri , Sylvio Canuto
DOI: 10.1080/00268976.2011.646012
关键词:
摘要: Rayleigh optical activities of small hydrogen-bonded methanol clusters containing two to five molecules are reported. For the trimer, tetramer, and pentamer both cyclic linear structures considered. After geometry optimizations, dipole moments polarizabilities (mean, interaction, anisotropic components) calculated using HF, MP2 DFT (B3LYP, B3P86 BH&HLYP) with aug-cc-pVDZ extended basis set. The used analyse depolarization ratios scattering activities. variations in activity for scattered radiation increase cluster size analysed.
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