Open AccessAb Initio Hartree-Fock Calculations of Sulfamic Acid
Author(s) -
Michael Salim,
Hema Tresa Varghese,
C. Yohannan Panicker
Publication year - 2007
Publication title -
material science research india
Language(s) - English
Resource type - Journals
eISSN - 2394-0565
pISSN - 0973-3469
DOI - 10.13005/msri/040215
Subject(s) - sulfamic acid , hartree–fock method , ab initio , computational chemistry , chemistry , physics , quantum mechanics , organic chemistry
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.
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