Vibrational and electronic contributions to the polarizability and first hyperpolarizability of monosubstituted acetylene: Theoretical study
作者： Amar Saal , Ourida Ouamerali
DOI: 10.1002/QUA.10727
关键词: Electronegativity 、 Basis set 、 Raman spectroscopy 、 Wave function 、 Hyperpolarizability 、 Van der Waals radius 、 Molecular physics 、 Ab initio 、 Chemistry 、 Polarizability
摘要: The two contributions, vibrational and electronic, to the electrical properties polarizability first hyperpolarizability of monosubstituted acetylene HCCX (with X = F, Cl, Br, OH, SH, BH2, NH2, CH3, SiH3) have been evaluated using self-consistent field wave functions within double-harmonic oscillator approximation. results show that both contributions are sensitive nature substituent: electronegativity, atomic volume, X-weight. In some cases, SiH3, nonlinear optical response is essentially due to, only β molecule. A complete study made upon tracks, intrinsic IR Raman spectra as well sum-over-modes expression. We also calculated at AUG-cc-pVDZ basis set geometric parameters optimized different levels theory (B3LYP MP2). © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2004
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