Vibrational spectroscopy of hydrogen-bonded systems: Six-dimensional simulation of the IR spectrum of F-(H2O) complex

被引：11

作者：

Toffoli, Daniele ^{[1
]}

Sparta, Manuel ^{[2
]}

Christiansen, Ove ^{[2
]}

机构：

[1] Middle E Tech Univ, Dept Chem, TR-06531 Ankara, Turkey

[2] Univ Aarhus, Dept Chem, Lundbeck Fdn Ctr Theoret Chem, DK-8000 Aarhus C, Denmark

来源：

CHEMICAL PHYSICS LETTERS | 2011年 / 510卷 / 1-3期

基金：

新加坡国家研究基金会;

关键词：

POTENTIAL-ENERGY SURFACES; AB-INITIO; CLUSTERS; IMPLEMENTATION; ENERGETICS; MULTIMODE; MOLECULES; TESTS; CODE; BR;

D O I：

10.1016/j.cplett.2011.05.008

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 vibrational dynamics of the F-(H2O) complex is studied using highly accurate six-dimensional molecular potential energy and dipole moment surfaces calculated at the CCSD (T)/cc-pVQZ and CCSD (T)/augcc-pVTZ levels with a multiresolution approach. The extent of mode-coupling is investigated with full vibrational configuration-interaction (FVCI) calculations. Coriolis coupling effects are also included with the aim to obtain quantitative agreement with the experimental data available. The vibrational absorption spectra of the molecule up to 4500 cm(-1) has been calculated from FVCI using the Lanczos method, and an assignment of the most important absorption bands has been provided with the aim to assist future experimental work on this system. (C) 2011 Elsevier B. V. All rights reserved.

引用

页码：36 / 41

页数：6

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