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

共 50 条

[1] Selected Aspects Concerning the Efficient Calculation of Vibrational Spectra beyond the Harmonic Approximation
Oschetzki, Dominik
Neff, Michael
Meier, Patrick
Pfeiffer, Florian
Rauhut, Guntram
CROATICA CHEMICA ACTA, 2012, 85 (04) : 379 - 390
[2] Calculation and analysis of the harmonic vibrational frequencies in molecules at extreme pressure: Methodology and diborane as a test case
Cammi, R.
Cappelli, C.
Mennucci, B.
Tomasi, J.
JOURNAL OF CHEMICAL PHYSICS, 2012, 137 (15):
[3] CALCULATION OF VIBRATIONAL FREQUENCIES IN EXCITED ELECTRONIC STATES OF MOLECULES
PRIIUTOV, MV
KAMENSKII, IV
KOVALEV, IF
VORONKOV, MG
DOKLADY AKADEMII NAUK SSSR, 1977, 232 (02): : 332 - 334
[4] A simple method for calculation of vibrational frequencies of polyatomic molecules
Eliashevich, M
COMPTES RENDUS DE L ACADEMIE DES SCIENCES DE L URSS, 1940, 28 : 604 - 608
[5] Calculating molecular vibrational spectra beyond the harmonic approximation
Lin, Ching Yeh
Gilbert, Andrew T. B.
Gill, Peter M. W.
THEORETICAL CHEMISTRY ACCOUNTS, 2008, 120 (1-3) : 23 - 35
[6] Calculating molecular vibrational spectra beyond the harmonic approximation
Ching Yeh Lin
Andrew T. B. Gilbert
Peter M. W. Gill
Theoretical Chemistry Accounts, 2008, 120 : 23 - 35
[7] Accurate vibrational spectra of large molecules by density functional computations beyond the harmonic approximation: The case of azabenzenes
Barone, V
JOURNAL OF PHYSICAL CHEMISTRY A, 2004, 108 (18): : 4146 - 4150
[8] Vibrational spectra of large molecules by density functional computations beyond the harmonic approximation: the case of pyrrole and furan
Barone, V
CHEMICAL PHYSICS LETTERS, 2004, 383 (5-6) : 528 - 532
[9] CALCULATION OF VIBRATIONAL FREQUENCIES IN LARGE MOLECULES .1. THEORETICAL
MCMURRY, HL
JOURNAL OF MOLECULAR SPECTROSCOPY, 1959, 3 (03) : 203 - 215
[10] CALCULATION OF ANHARMONICITY IN VIBRATIONAL FREQUENCIES OF ALKANE MOLECULES BY CFF FUNCTIONS
WARSHEL, A
JOURNAL OF CHEMICAL PHYSICS, 1971, 55 (07): : 3327 - &

← 1 2 3 4 5 →