Revisiting the integrated infrared intensities and atomic polar tensors of the boron trihalides

Autor(es)

Richter, Wagner E. ^[1] ; Bruns, Roy E. ^[1]

Afiliação do(s) autor(es)

^[1] Univ Estadual Campinas, Inst Chem, BR-13083970 Campinas, SP - Brazil

• Tipo de documento: Artigo Científico
• Fonte: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY; v. 164, p. 123-127, JUL 5 2016.
• Citações Web of Science: 0

Resumo

Integrated infrared intensities obtained from spectra of the Pacific Northwest National Laboratory (PNNL) database are reported for BF3, BCl3 and BBr3. The BF3 and BCl3 intensities are compared with values reported much earlier whereas the asymmetric BBr3 stretching intensity is reported for the first time. Although agreement is good for the BF3 intensities, the result from the PNNL spectra for the asymmetric BCl3 stretching vibration is about three times larger than the one reported earlier. The intensities obtained from the PNNL spectra are in excellent agreement with results from QCISD/cc-pVTZ quantum chemical calculations having an rms error of only 32.9 cm(-1) or 5.9% of the average intensity. Revised experimental atomic polar tensors and GAPT charges are reported for all these molecules. (C) 2016 Elsevier B.V. All rights reserved. (AU)

• Processo FAPESP: 09/09678-4 - Investigação de regras de soma de intensidades fundamentais no infravermelho usando o modelo CCFDF/QTAIM
• Beneficiário: Roy Edward Bruns
• Modalidade de apoio: Auxílio à Pesquisa - Regular