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The detailed structures of most of ligand-stabilized metal nanoclusters (NCs) remain unknown due to the absence of crystal structure data for them. In such a situation, quantum-chemical modeling is of particular interest. We compared the performance of different theoretical methods of geometry optimization and absorption spectra calculation for silver-thiolate complexes. We showed that the absorption spectra calculated with the ADC(2) method were consistent with the spectra obtained with CC2 method. Three DFT functionals (B3LYP, CAM-B3LYP, and M06-2X) failed to reproduce the CC2 absorption spectra of the silver-thiolate complexes.

Язык оригиналаанглийский
Номер статьиe25995
Страницы (с-по)1-8
Число страниц8
ЖурналInternational Journal of Quantum Chemistry
Том119
Номер выпуска20
Дата раннего онлайн-доступа11 июн 2019
DOI
СостояниеОпубликовано - 15 окт 2019

    Предметные области Scopus

  • Физика конденсатов
  • Атомная и молекулярная физика и оптика
  • Физическая и теоретическая химия

ID: 42853349