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Date Published: 16/11/2015
Online Published: 16/11/2015
Abstract Views: 76
Views PDF: 463
DOI: https://doi.org/10.52714/dthu.16.10.2015.273
Issue
No. 16 (2015): Part B - Natural Sciences
Section
Natural Sciences Issue
How to Cite
Vo, P. D., Tran, Q. T., & Tran, V. T. (2015). The nature of chemical bond in SO3 from the viewpoint of computational quantum chemistry. Dong Thap University Journal of Science, 16, 75-81. https://doi.org/10.52714/dthu.16.10.2015.273

The nature of chemical bond in SO3 from the viewpoint of computational quantum chemistry

Phuoc Duy Vo, Quoc Tri Tran, Van Tan Tran

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Abstract

The B3LYP function and CASSCF (complete active space self-consistent field) method are used to investigate the geometrical and electronic structrures of SO3, SO3+, and SO3−. The molecular properties of SO3 such as bond distance, bond angle, ionization energy, and electron affinity are gained with the B3LYP, and the results are in good argreement with the experimental values. The molecular orbitals obtained from CASSCF calculations show that in addition to the σ bonds, there are one πp-p and two πd-p bonds, of which the latter bonds are much weaker than the former. The density analyses also show that electron distribution at oxygen atoms is much higher than at sulfur ones.    

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This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License.

Keywords

Sulfur trioxide, computational quantum chemistry, geometrical structure, electronic structure

References

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