IR SPECTROSCOPIC STUDY, HOMO-LUMO, NBO ANALYSIS, AND SOME CALCULATIONS ON H2O, H2S, H2SE AND H2TE BY DENSITY FUNCTIONAL METHOD

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RAHIMI AHAR LEILE; RAHIMI AHAR ZOHREH; ASADI LIDA

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Journal: Applied Chemistry Today Year:2013 | Volume:8 | Issue:26 Page(s): 53-62

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Information Journal Paper

Title

IR SPECTROSCOPIC STUDY, HOMO-LUMO, NBO ANALYSIS, AND SOME CALCULATIONS ON H2O, H2S, H2SE AND H2TE BY DENSITY FUNCTIONAL METHOD

Author(s)

RAHIMI AHAR LEILE | RAHIMI AHAR ZOHREH | ASADI LIDA | Issue Writer Certificate

Keywords

IRQ2

HOMOQ2

LUMOQ2

HYDRIDES OF VI GROUPQ2

DFTQ2

Abstract

In this investigation, IR spectroscopy, HOMO-LUMO analysis, NBO analysis, polarity determination, bond length, bond angle, natural charge of atoms, hardness, Softness, electrophilicity index and chemical potential from H2O to H2Te are calculated. DFT (Density Functional Theory) calculations with methods (PBEPBE and HCTH) and DGDZVP basis set were performed. According to the calculations, polarizability increases from H2O to H2Te and the HOMO-LUMO energy gap decreases. Using IR spectroscopy, vibrational active modes of the compounds have been studied. The vibrational frequencies decreases from H2O to H2Te due to the increase in bond length.

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APA: Copy

RAHIMI AHAR, LEILE, RAHIMI AHAR, ZOHREH, & ASADI, LIDA. (2013). IR SPECTROSCOPIC STUDY, HOMO-LUMO, NBO ANALYSIS, AND SOME CALCULATIONS ON H₂O, H₂S, H₂SE AND H₂TE BY DENSITY FUNCTIONAL METHOD. JOURNAL OF APPLIED CHEMISTRY, 8(26), 53-62. SID. https://sid.ir/paper/243274/en

Vancouver: Copy

RAHIMI AHAR LEILE, RAHIMI AHAR ZOHREH, ASADI LIDA. IR SPECTROSCOPIC STUDY, HOMO-LUMO, NBO ANALYSIS, AND SOME CALCULATIONS ON H₂O, H₂S, H₂SE AND H₂TE BY DENSITY FUNCTIONAL METHOD. JOURNAL OF APPLIED CHEMISTRY[Internet]. 2013;8(26):53-62. Available from: https://sid.ir/paper/243274/en

IEEE: Copy

LEILE RAHIMI AHAR, ZOHREH RAHIMI AHAR, and LIDA ASADI, “IR SPECTROSCOPIC STUDY, HOMO-LUMO, NBO ANALYSIS, AND SOME CALCULATIONS ON H₂O, H₂S, H₂SE AND H₂TE BY DENSITY FUNCTIONAL METHOD,” JOURNAL OF APPLIED CHEMISTRY, vol. 8, no. 26, pp. 53–62, 2013, [Online]. Available: https://sid.ir/paper/243274/en

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