On the Calculation of Vibrational Frequencies for Molecules in Solution Beyond the Harmonic Approximation

被引：45

作者：

Cappelli, Chiara ^{[1
]}

Monti, Susanna ^{[2
]}

Scalmani, Giovanni ^{[3
]}

Barone, Vincenzo ^{[4
]}

机构：

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

[2] CNR, Ist Proc Chimicofis, I-56124 Pisa, Italy

[3] Gaussian Inc, Wallingford, CT 06492 USA

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

来源：

JOURNAL OF CHEMICAL THEORY AND COMPUTATION | 2010年 / 6卷 / 05期

关键词：

POLARIZABLE CONTINUUM MODEL; ELECTRON CORRELATION; CIRCULAR-DICHROISM; AB-INITIO; SOLVATION MODELS; 2ND DERIVATIVES; IONIC-SOLUTIONS; LIQUID WATER; FREE-ENERGY; SPECTRA;

D O I：

10.1021/ct100048g

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：

We report some results on the calculation of vibrational spectra of molecules in condensed phase with accounting simultaneously for anharmonicity and solute-solvent interactions, the latter being described by means of the polarizable continuum model (PCM). Density functional theory force fields are employed as well as a new implementation of the PCM cavity and its derivatives. The results obtained for formaldehyde and simple peptide prototypes show that our approach is able to yield a quantitative agreement with experiments for vacuo-to-solvent harmonic and anharmonic frequency shifts.

引用

页码：1660 / 1669

页数：10

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