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How intrinsic nuclear nonadiabaticity affects molecular structure, electronic density, and conformational stability: Insights from the multicomponent DFT calculations of Mu/H isotopologues
Author(s) -
Goli Mohammad,
Jalili Seifollah
Publication year - 2018
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25758
Subject(s) - muonium , adiabatic process , chemistry , density functional theory , thymine , ab initio , hyperfine structure , computational chemistry , isotopologue , electronic structure , ab initio quantum chemistry methods , molecular physics , chemical physics , atomic physics , physics , molecule , thermodynamics , dna , biochemistry , organic chemistry
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.