Browsing by Author "Politzer, Peter"
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- ItemA noteworthy feature of bond dissociation/formation reactions(2007) Politzer, Peter; Murray, Jane S.; Lane, Pat; Toro Labbé, Alejandro
- ItemAn electrostatic interaction correction for improved crystal density prediction(2009) Politzer, Peter; Martínez Araya, Jorge Ignacio; Murray, Jane S.; Concha, Monica C.; Toro Labbé, Alejandro
- ItemAnalysis of diatomic bond dissociation and formation in terms of the reaction force and the position-dependent reaction force constant(2009) Murray, Jane S.; Toro Labbé, Alejandro; Clark, Tim; Politzer, Peter
- ItemCorrespondence between the reaction force minimum and the onset of abrupt variations of the kinetic and potential energies in bond dissociation and formation(2024) Politzer, Peter; Gutierrez-Oliva, Soledad; Clark, Timothy; Murray, Jane S.ContextWe demonstrate that the minimum of the reaction force curve of a diatomic or polyatomic molecule undergoing bond dissociation is significant in several respects. As has been pointed out in the past, it is the point at which the force opposing dissociation is strongest. It marks the boundary between the primarily structural stage of a bond dissociation (stretching) and the transition region between the stretched bond and independent atoms. We now show that the reaction force minimum is also where the kinetic and potential energy curves tend to change direction abruptly. At this point, the total energy E(R) has increased by about 27% of the dissociation energy, for both diatomic and polyatomic molecules.MethodsDissociation curves are analyzed at the UHF/daug-cc-pV5Z level of theory using Gaussian 16.
- ItemFine structure in the transition region: reaction force analyses of water-assisted proton transfers(2013) Yepes, Diana; Murray, Jane S.; Santos, Juan Carlos; Toro Labbé, Alejandro; Politzer, Peter; Jaque Olmedo, Pablo César
- ItemIdentification of pseudodiatomic behavior in polyatomic bond dissociation: Reaction force analysis(2010) Murray, Jane S.; Toro Labbé, Alejandro; Gutiérrez Oliva, Soledad; Politzer, Peter
- ItemQuantitative analysis of molecular surfaces : areas, volumes, electrostatic potentials and average local ionization energies(2010) Bulat Jara, Felipe Alfonso; Toro Labbé, Alejandro; Brinck, Tore; Murray, Jane S.; Politzer, Peter
- ItemReaction Force Analysis of Solvent Effects in the Addition of HCl to Propene(2009) Burda, Jaroslav V.; Murray, Jane S.; Toro Labbé, Alejandro; Gutiérrez Oliva, Soledad; Politzer, Peter
- ItemReaction Force and Its Link to Diabatic Analysis : A Unifying Approach to Analyzing Chemical Reactions(2010) Politzer, Peter; Reimers, Jeffrey R.; Murray, Jane S.; Toro Labbé, Alejandro
- ItemReaction force constant and projected force constants of vibrational modes along the path of an intramolecular proton transfer reaction(2008) Jaque Olmedo, Pablo César; Toro Labbé, Alejandro; Politzer, Peter; Geerlings, Paul
- ItemReaction force decomposition of activation barriers to elucidate solvent effects(2007) Burda, Jaroslav V.; Toro Labbé, Alejandro; Gutiérrez Oliva, Soledad; Murray, Jane S.; Politzer, Peter
- ItemThe reaction force : three key points along an intrinsic reaction coordinate(2005) Politzer, Peter; Toro Labbé, Alejandro; Gutiérrez Oliva, Soledad; Herrera Pisani, Bárbara Andrea; Jaque Olmedo, Pablo César; Concha, Mónica C.; Murray, Jane S.
- ItemThe reaction force and the transition region of a reaction(2009) Toro Labbé, Alejandro; Gutiérrez Oliva, Soledad; Murray, Jane S.; Politzer, Peter