| Abstract [eng] |
Bis(diphenylphosphino)methane molecule analysis for nuclear magnetic resonance type quantum computer. Molecule was optimized in vacuum and NMR parameters were calculated using Hartee - Fock, B3LYP and PBE1PBE functionals with nine different basis sets. Results of molecular dynamics were analysed wich showed existance of three isomer. This research concludes that isomers would add additional peaks in NMR spectrum thus complicating realization of quantum computer using this molecule. Furthermore, the most probable isomer from results of molecular dynamics has the same value of chemical shielding for both phosphorus atoms, which means that this isomer is capable to depict only one qubit. |
