Simulations of infrared and Raman spectra in solution using the fragment molecular orbital method

被引：7

作者：

Nakata, Hiroya ^{[1
]}

Fedorov, Dmitri G. ^{[2
]}

机构：

[1] Kyocera, R&D Ctr Kagoshima, 1-4 Kokubu Yamashita Cho, Kirishima, Kagoshima 8994312, Japan

[2] Natl Inst Adv Ind Sci & Technol, Res Ctr Computat Design Adv Funct Mat CD FMat, 1-1-1 Umezono, Tsukuba, Ibaraki 3058568, Japan

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2019年 / 21卷 / 25期

关键词：

DENSITY-FUNCTIONAL THEORY; TIGHT-BINDING; HARTREE-FOCK; CONTINUUM SOLVATION; ENERGY; CHEMISTRY; SYSTEMS;

D O I：

10.1039/c9cp00940j

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Analytic second derivatives of the energy with respect to nuclear coordinates are derived for the fragment molecular orbital method combined with the polarizable continuum model. Harmonic frequencies, infrared intensities and normal Raman activities of large molecular systems in solution can be evaluated. Periodic trends on S(N)2 chemical reactions are elucidated. The accuracy of the developed method is established in comparison to full calculations without fragmentation. The method is applied to ionic liquids and crambin (PDB: ; 1CRN). Solvent effects on the vibrational frequencies are discussed.

引用

页码：13641 / 13652

页数：12

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