Ab Initio Hartree-Fock Calculations of Sulfamic Acid

M. Abdul Salim¹, Hema Tresa Varghese² and C. Yohannan Panicker¹*

¹Department of Physics, TKM College of Arts and Science, Kollam, Kerala - 691 005 (India).

²Department of Physics, Fatima Mata National College, Kollam, Kerala - 691 001 (India).

DOI : http://dx.doi.org/10.13005/msri/040215

ABSTRACT:

The molecular geometry and vibrational wavenumbers of sulfamic acid have been calculated using the Hartree-Fock method with 6-31G* basis set. Comparison of the observed fundamental vibrational wavenumbers of sulfamic acid with calculated results by ab initio method are found in agreement with the experimental data. Predicted infrared intensities, Raman activities and force constants are reported.

KEYWORDS: Sulfamic acid; Hartree-Fock; vibrational assignment; IR

Copy the following to cite this article: Salim M. A, Varghese H. T, Panicker C. Y. Ab Initio Hartree-Fock Calculations Of Sulfamic Acid. Mat.Sci.Res.India;4(2)

Copy the following to cite this URL: Salim M. A, Varghese H. T, Panicker C. Y. Ab Initio Hartree-Fock Calculations Of Sulfamic Acid. Mat.Sci.Res.India;4(2). Available from: http://www.materialsciencejournal.org/?p=1445

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