Rachel H Adler, Cindy Sickora
Research, Practice and Teaching United: Implementing AACN Academic Guidelines in a Community Based Behavioral Health Setting
Journal of professional nursing : official journal of the American Association of Colleges of Nursing
attempt gain insights intermolecular interactions implied rizzos groups cautionary tale related molecular tagging infrared multiple photon dissociation irmpd spectroscopy molecular messengers masson j chem phys 2015 143 104313 present study provide indepth analysis noncovalent interaction molecular hydrogen protonated betaine molecule gas phase aim shed new light fundamental issues concerning wide diapason hydrogenbondingtype intermolecular interactions wide variety proton acceptors demonstrate course tagging protonated betaine molecular hydrogen oh group side bond molecular hydrogen plays role hydrogenbonding proton acceptor tagging thus induces small yet significant red shift protonated betaine oh stretching mode investigate performance wide range density functional theory dft functionals calculation anharmonic vibrational frequency shifts studied system essential correct interpretation experimental irmpd data accurate prediction oh stretching frequency shifts specifically designed functionals handys group hcth407 applied empirical dispersion correction enhances systematic overestimation anharmonic frequency shift characteristic widely used dft functionals combining fullwave function approach charge field perturbation natural bond orbital nbo deletion analyses demonstrate frequency shift ohtagged structure governed hh oh intermolecular charge transfer interaction stabilizes ohtagged dimer well contrast dipolequadrupole electrostatic interaction energy term topological analysis electron density reveals presence intermolecular bond critical point positive value density laplacian close lower limit hydrogen bonds nci analyses demonstrate ohh2 interaction weaker intramolecular cho one within protonated betaine molecule reduced density gradient appearing less negative sign2 values analyzing oh stretching vibrational potential secondgeneration absolutely localized molecular orbitals energy decomposition analysis almoeda 2 revealed case betaineh tagged oh group side permanent electrostatics eelec polarization epol chargetransfer ect contributions total intermolecular interaction energy contribute favorably weak hydrogen bond formation red shift fundamental oh stretching frequency ect contribution significant last context pauli repulsion term hand favors oh stretching frequency blue shift consequence vibrational confinement effects