Estimating local bonding/antibonding character of canonical molecular orbitals from their energy derivatives. The case of coordinating lone pair orbitals

نویسندگان

  • Patrick Chaquin
  • Yves Canac
  • Christine Lepetit
  • D Zargarian
  • Remi Chauvin
  • Davit Zargarian
چکیده

HAL is a multi-disciplinary open access archive for the deposit and dissemination of scientific research documents, whether they are published or not. The documents may come from teaching and research institutions in France or abroad, or from public or private research centers. L’archive ouverte pluridisciplinaire HAL, est destinée au dépôt et à la diffusion de documents scientifiques de niveau recherche, publiés ou non, émanant des établissements d’enseignement et de recherche français ou étrangers, des laboratoires publics ou privés. Estimating local bonding/antibonding character of canonical molecular orbitals from their energy derivatives. The case of coordinating lone pair orbitals Patrick Chaquin, Yves Canac, Christine Lepetit, D Zargarian, Remi Chauvin

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تاریخ انتشار 2017