Accurate yet feasible computations of resonance Raman spectra for metal complexes in solution: [Ru(bpy)3]2+ as a case study

被引：18
|
作者：
Baiardi, Alberto [1 ]
Latouche, Camille [1 ]
Bloino, Julien [1 ,2 ]
Barone, Vincenzo [1 ]
机构：
[1] Scuola Normale Super Pisa, I-56126 Pisa, Italy
[2] UOS Pisa, Ist Chim Composti OrganoMet ICCOM, CNR, I-56124 Pisa, Italy
来源：
DALTON TRANSACTIONS | 2014年 / 43卷 / 47期
基金：
欧洲研究理事会;
关键词：
EFFECTIVE CORE POTENTIALS; POLARIZABLE CONTINUUM MODEL; CHARGE-TRANSFER TRANSITIONS; MOLECULAR CALCULATIONS; ELECTRON-TRANSFER; ABSORPTION-SPECTRA; EMISSION-SPECTRA; 2FE-2S CLUSTER; GROUND-STATE; SPECTROSCOPY;
D O I：
10.1039/c4dt02151g
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
Herein we present a new and promising approach for the high-resolution modeling of vibrational resonance Raman spectra of metal complexes in solution. The model explicitly includes Duschinsky couplings, solvent effects, and anharmonic corrections in a computational tool able to treat large molecular systems containing transition metals.
引用
收藏
页码：17610 / 17614
页数：5
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