Normal coordinate analysis and Nonlinear Optical Response of cross-conjugated system 4,4-Dimethyl Benzophenone

被引：20

作者：

Amalanathan, M. ^{[1
]}

Xavier, T. S. ^{[1
]}

Joe, I. Hubert ^{[1
]}

Rastogi, V. K. ^{[2
]}

机构：

[1] Mar Ivanios Coll, Dept Phys, Ctr Mol & Biophys Res, Thiruvananthapuram 695015, Kerala, India

[2] Dept Phys, Meerut, Uttar Pradesh, India

来源：

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 2013年 / 116卷

关键词：

NCA; DFT; Hyperpolarizability; Vibrational spectra and THz spectra; VIBRATIONAL-SPECTRA; AB-INITIO; CRYSTAL-STRUCTURE; RAMAN-SPECTRA; FORCE-FIELDS; HYPERPOLARIZABILITY; GROWTH; STATE; ACID; MP2;

D O I：

10.1016/j.saa.2013.07.100

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

FT-Raman and IR spectra of the nonlinear optical active crystal, 4,4-Dimethyl Benzophenone (4DMBP) have been recorded and analyzed The equilibrium geometry, harmonic vibrational wavenumbers of 4DMBP investigated with the help of density functional theory (DFT) method. The assignments of the vibrational spectra have been carried out with the help of normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology (SQMFF). The calculated hyperpolarizability value shows the nonlinear optical activity of the molecule. The value of HOMO-LUMO energy, Mulliken and the natural charges are calculated and analyzed. The Natural bond orbital analysis confirms the occurrence of intramolecular charge transfer interaction. (C) 2013 Elsevier B.V. All rights reserved.

引用

页码：574 / 583

页数：10

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