Toward Ab Initio Anharmonic Vibrational Circular Dichroism Spectra in the Condensed Phase

被引：43

作者：

Cappelli, Chiara ^{[1
,2
]}

Bloino, Julien ^{[1
,3
]}

Lipparini, Filippo ^{[1
]}

Barone, Vincenzo ^{[1
]}

机构：

[1] Scuola Normale Super Pisa, I-56126 Pisa, Italy

[2] Univ Pisa, Dipartimento Chim & Chim Ind, I-56126 Pisa, Italy

[3] UOS Pisa, Ist Chim Composti Organometall, CNR, I-56124 Pisa, Italy

来源：

JOURNAL OF PHYSICAL CHEMISTRY LETTERS | 2012年 / 3卷 / 13期

关键词：

POLARIZABLE CONTINUUM MODEL; RAMAN OPTICAL-ACTIVITY; INTENSITIES; FREQUENCIES; B3LYP/N07D; MOLECULES;

D O I：

10.1021/jz3006139

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：

The first implementation and calculation of anharmoruc VCD rotational strengths for solvated systems is reported. Our approach, rooted in the polarizable continuum model (PCM) and in the second-order vibrational perturbation theory (VPT2), permits not only correction for anharmonicity in the signals associated with fundamental transitions but also calculation of rotational strengths of overtones and combination bands. This allows for a more physically consistent comparison between experiment and calculations together with the analysis of spectral regions dominated by anharmonic effects. The developed model is applied to a few test cases, and the computational outcomes are directly compared with experimental data.

引用

页码：1766 / 1773

页数：8

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