Numerical simulation of ro-vibrational spectra for diatomic molecules using the Numerov matrix method
2021; IOP Publishing; Volume: 43; Issue: 1 Linguagem: Inglês
10.1088/1361-6404/ac293a
ISSN1361-6404
AutoresAditi Sharma, O. S. K. S. Sastri,
Tópico(s)Nonlinear Optical Materials Research
ResumoAbstract In this paper, the Numerov matrix method is implemented in a pedagogic manner for simulation of a CO molecule. First, the Numerov algorithm is implemented in the spreadsheet environment ‘Gnumeric’ to obtain coarse vibrational, rotational and ro-vibrational spectrum. Then, the code is written in Scilab so that simulation can be performed for smaller step-sizes so as to achieve greater accuracy for frequencies in ro-vibrational fine-structure spectrum. The simulated vibrational frequencies have been obtained to an accuracy of 0.01% with respect to the experimental ones. The values of rotational constant ( B e ) and anharmonicity constant ( <?CDATA ${\bar{\omega }}_{e}{x}_{e}$?> ω ¯ e x e ) have been obtained to accuracies of 0.6 and 1.22% respectively. This procedure can be easily integrated as a simulation activity for determination of ro-vibrational spectra of various heterogenous diatomic molecules at undergraduate level.
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