Ab Initio Hartree-Fock Calculations Of Sulfamic Acid

Abstract
Keywords
Introduction
Materials and Methods
Results
Discussion
Conclusion
Acknowledgement
Funding Sources
Conflict of Interest
Data Availability Statement
Ethics Statement
References

Article | Open Access

Ab Initio Hartree-Fock Calculations Of Sulfamic Acid

Volume 4, Number 2

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

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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

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