DOI: 10.58837/chula.the.2019.99
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Non-hessian method for normal coordinates calculation

Chirayut Supunyabut

Abstract: Normal mode analysis (NMA) plays an essential role in chemistry for a very long time. It is both a key to understanding molecular motions, especially vibration motions, and to identifying characteristic peaks in infrared and Raman spectra. The traditional NMA requires the construction of a Hessian matrix and using harmonic approximation, which is almost impossible when large molecules and quantum mechanics are involved. Usually, NMA serves a complete set of normal coordinates that… Show more

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