PICVib: An accurate, fast, and simple procedure to investigate selected vibrational modes at high theoretical levels

Authors

  • Marcus V. P. dos Santos,

    1. Programa de Pós-Graduação em Ciência de Materiais, Centro de Ciências Exatas e da Natureza, Universidade Federal de Pernambuco, Cidade Universitária, Recife-PE, 50670-901, Brazil
    2. Departamento de Química Fundamental, Universidade Federal de Pernambuco, Cidade Universitária, Recife-PE, 50740-560, Brazil
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  • Eduardo C. Aguiar,

    1. Departamento de Química Fundamental, Universidade Federal de Pernambuco, Cidade Universitária, Recife-PE, 50740-560, Brazil
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  • João Bosco P. da Silva,

    1. Departamento de Química Fundamental, Universidade Federal de Pernambuco, Cidade Universitária, Recife-PE, 50740-560, Brazil
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  • Ricardo L. Longo

    Corresponding author
    1. Departamento de Química Fundamental, Universidade Federal de Pernambuco, Cidade Universitária, Recife-PE, 50740-560, Brazil
    • Programa de Pós-Graduação em Ciência de Materiais, Centro de Ciências Exatas e da Natureza, Universidade Federal de Pernambuco, Cidade Universitária, Recife-PE, 50670-901, Brazil
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    • Fax: 55 81 2126 8442; Tel: 55 81 2126 8459;


Abstract

A new approach Procedure for Investigating Categories of Vibrations (PICVib) for estimating vibrational frequencies of selected modes using only the structure and energy calculations at a more demanding computational level is presented and explored. The PICVib has an excellent performance at only a small fraction of the computational demand required for a complete analytical calculation. The errors are smaller than ca. 0.5% when DFT functionals are combined with high level ab initio methods. The approach is general because it can use any quantum chemical program and electronic structure method. It is very robust because it was validated for a wide range of frequency values (ca. 20–4800 cm–1) and systems: XH3 (D3h) with X = B, Al, Ga, N, P, As, O, S, and Se, YH4 (D4h) with Y = C, Si, and Ge, conformers of RDX, SN2 and E2 reactions, [W(dppe)2(NNC5H10)] complex, carbon nanotubes, and hydrogen-bonded complexes including guanine-cytosine pair. © 2012 Wiley Periodicals, Inc.

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