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Updated: Sep 9, 2025

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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Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

Published on: January 25, 2020

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二原子分子LiH,LiF,CO,CS,SiO,SiSの振動および回転g-ファクターの計算研究

Anna Thorn Ekstrøm1, Stephan P A Sauer1

  • 1University of Copenhagen, Universitetsparken 5, DK-2100 Copenhagen Ø, Denmark.

Journal of chemical theory and computation
|September 3, 2025
PubMed
まとめ

この研究は,多構成自己一貫フィールド (MCSCF) の計算を用いた二原子分子のための理論的振動および回転g因子を提示する. 特定のベースセットを用いたMCSCF方法は,正確なg因子予測において最も信頼性が高いことが示された.

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