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Updated: Feb 20, 2026

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
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Efficient Ab Initio Calculation of Polyatomic Ro-vibrational Spectra: A Comparative Study of Discrete Variable

Zhongchen Xing1,2, Boya Qin1, Ming Zhang1,3

  • 1State Key Laboratory for Mesoscopic Physics and Collaborative Innovation Center of Quantum Matter, School of Physics, Peking University, Beijing 100871, China.

The Journal of Physical Chemistry. A
|February 18, 2026
PubMed
Summary

This study investigates the NH2 molecule's rotational-vibrational spectrum, focusing on the Renner-Teller effect in its electronic states. The research compares different discrete variable representation methods for accurate spectral calculations.

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