Theoretical study of the electronic (hyper)polarizabilities of amino acids in gaseous and aqueous phases
作者： Andrea Alparone
DOI: 10.1016/J.COMPTC.2011.08.025
关键词: Physical chemistry 、 Basis set 、 Electronic correlation 、 Computational chemistry 、 Electron 、 Hyperpolarizability 、 Chemistry 、 Aqueous solution 、 Dipole 、 Solvent effects 、 Polarizability 、 Physical and Theoretical Chemistry 、 Biochemistry 、 Condensed matter physics
摘要: Abstract Static electronic dipole polarizability, first- and second-order hyperpolarizabilities of the 20 naturally occurring amino acids have been computed in gas phase water solution at HF MP2 levels with aug-cc-pVDZ basis set. Electron correlation solvent effects are significant for all response electric properties, while structure has a noticeable impact only polarizability anisotropy first-order hyperpolarizability. For series aliphatic hyperpolarizability is linearly related to number electrons.
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