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http://dx.doi.org/10.5012/jkcs.2016.60.3.163

Range of DVR parameters for the Calculation of Vibrational Energy of Anharmonic Oscillators  

Jeon, Kiyoung (Department of Chemistry, Chungbuk National University)
Yang, Mino (Department of Chemistry, Chungbuk National University)
Publication Information
Journal of the Korean Chemical Society / v.60, no.3, 2016 , pp. 163-168 More about this Journal
Abstract
We summarize the discrete variable representation method which is a simple numerical method enabling us to calculate the vibrational energies and wave functions of anharmonic oscillators. The ranges of its parameters well-performing for the calculation of fundamental and overtone transition energies are predicted by analyzing the model of Morse oscillator.
Keywords
Vibration; Schrödinger equation; Numerical calculation; Anharmonic;
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