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Paper   IPM / Nano-Sciences / 15286
School of Nano Science
  Title:   How intrinsic nuclear nonadiabaticity affects molecular structure, electronic density, and conformational stability: Insights from the multicomponent DFT calculations of Mu/H isotopologues
1.  Mohammad Goli
2.  Seifollah Jalili
  Status:   Published
  Journal: Int J. Quantum Chem
  Vol.:  118
  Year:  2018
  Pages:   e25758
  Publisher(s):   Wiley
  Supported by:  IPM
In the present work, the formalism of the multicomponent density functional theory is extended to study the open-shell muoniated radicals of nucleic acid bases adenine, guanine, cytosine, thymine and uracil beyond the adiabatic paradigm. The derived methodology is used to characterize the stationary structures of all conceivable muoniated adducts based on the ab initio nuclear-electronic approach, which is a mixed intermediate non-adiabatic/adiabatic framework. The energies, geometries, atomic charges and spin-density distributions of the muoniated species are scrutinized against their hydrogenated congeners derived within the conventional adiabatic framework. The comparative analysis of the results determines the considerable impact of nuclear quantum effects on the molecular geometry, electronic density and conformational stability while underlining the fact that the extent of the geometrical and spin-distribution variations upon muonium substitution could be significant and mass dependent.

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