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Vol. 28 No. 10 (2016): Vol 28 Issue 10

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Force Constant Optimization of trans Nitrous Acid Based on Classical Wilson Method Using Root Mean Square as Measuring Criteria

https://doi.org/10.14233/ajchem.2016.19940
Musa E. Mohamed Babiker1
1Department of Chemistry, Faculty of Science, Al-Baha University, P.O. Box: 1998, Al-Baha, Kingdom of Saudi Arabia 2Department of Chemistry, College of Applied and Industrial Sciences, University of Bahri, Khartoum, Sudan *Corresponding author: Tel: +966 558841537; E-mail: musa.elballa@gmail.com

Asian Journal of Chemistry, Vol. 28 No. 10 (2016): Vol 28 Issue 10

Abstract

Optimization method for the force constants based on the classical Wilson method but use the gold method for bracketing the force constant as a function of the fitness of the calculated and experimental spectra determined by the root mean square criteria. The optimization of force constants of trans nitrous acid has been carried out using the Wilson’s methods of F and G matrices and quantum mechanics. The minimum root mean square (rms) by GF matrix methods was found to be 0.5121 cm-1 for HONO, 1.4283 cm-1 for HON15O, 3.6561 cm-1 for HO18NO18, 14.4696 cm-1 for DONO and 13.4152 cm-1 for DON15O. The (root mean square) by quantum mechanics was found to be 180.3, 53.09, 29.20 and 27.16 cm-1 for trans nitrous acid by PM3, MP2/6-31G(d), B3LYP/6-31+G(d) and B3LY/6-31G(d), respectively.

Keywords

Force constant Trans nitrous acid Root mean square GF matrix method.
E. Mohamed Babiker1, M. (2016). Force Constant Optimization of trans Nitrous Acid Based on Classical Wilson Method Using Root Mean Square as Measuring Criteria. Asian Journal of Chemistry, 28(10), 2236–2240. https://doi.org/10.14233/ajchem.2016.19940
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