Time Evolution of Electrons and Nuclei in Molecular Systems

Öhrn, Yngve; Deumens, Erik; Diz, Agustin; Longo, Ricardo L.; Oreiro, Juan; Taylor, H. Austin

doi:10.1007/978-1-4899-2326-4_21

Cited by 14 publications

(3 citation statements)

References 52 publications

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“…The wave-function parameters, which carry the time dependence, can be complex and are the dynamical variables of the system. Their time evolution is governed by the END equations. , …”

Section: Theorymentioning

confidence: 99%

Application of the END Theory to the H + D₂ → HD + D Reaction

et al. 2004

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We investigate time-delay effects in the formation of HD products when H projectiles collide with D 2 targets with a collision energy of 1.64 eV in the center-of-mass frame using the electron-nuclear dynamics (END) approach. Trajectories having target orientations within a 60°cone measured about the D-D bond are those that lead to the production of HD. In the impact-parameter regions that correspond to the formation of HD, we note a large change in the scattering angle of the HD product within a localized narrow region as a function of impact parameter. Calculated classical and semiclassical differential reaction cross sections are presented and compared to available experimental data. Finally, a coherent-state study of the vibrational modes for the product HD is presented.

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“…The wave-function parameters, which carry the time dependence, can be complex and are the dynamical variables of the system. Their time evolution is governed by the END equations. , …”

Section: Theorymentioning

confidence: 99%

Application of the END Theory to the H + D₂ → HD + D Reaction

et al. 2004

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“…However, its implementation in the ENDyne code is limited to the simplest approximation of electrons being described by a single complex Thouless determinant, and the atomic nuclei as classical particles in the narrow wave packet limit. Several applications have shown that this simple nonadiabatic approximation captures much of the physics of atomic and molecular reactive processes, − but is has also become clear that there are limitations to this level of treatment, particularly of a conceptual nature.…”

Section: Introductionmentioning

confidence: 99%

Complete Electron Nuclear Dynamics

Deumens

Öhrn

2001

J. Phys. Chem. A

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The Electron nuclear dynamics (END) theory is a time-dependent, nonadiabatic approach to molecular processes. It has been implemented in the ENDyne code at the level of approximation that treats the nuclei as classical particles and represents the electrons with a single complex spin unrestricted determinant. This level of theory has been successfully applied to a wide range of ion-atom and ion-molecule reactive collisions. In this paper the extensions of the END theory are outlined in some detail through a hierarchy of approximations to the level of full quantum mechanical treatment of all participating particles.

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“…END is a general approach to find approximate solutions to the time-dependent Schrödinger equation. It has been described in the literature in considerable detail. , The END theory offers a hierarchy or natural progression of approximations from the simplest model of classical nuclei and a single determinantal representation of the electrons all the way to a full multiconfigurational quantum description of both electrons and nuclei.…”

Section: Introductionmentioning

confidence: 99%

Toward an ab Initio Treatment of the Time-Dependent Schrödinger Equation of Molecular Systems

Öhrn

Deumens

1999

J. Phys. Chem. A

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The time-dependent variational principle (TDVP) is employed to produce equations of motion that approximate the time-dependent Schrodinger equation. Choices of wave function and basis sets are discussed. The use of electron translation factors and the electronic and nuclear parts of the molecular wavefunction are put in the context of the electron nuclear dynamics (END) theory. The role of wave function parameters as dynamical variables is discussed, and the use of coherent state parametrization is explored.

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Time Evolution of Electrons and Nuclei in Molecular Systems

Cited by 14 publications

References 52 publications

Application of the END Theory to the H + D₂ → HD + D Reaction

Application of the END Theory to the H + D₂ → HD + D Reaction

Complete Electron Nuclear Dynamics

Toward an ab Initio Treatment of the Time-Dependent Schrödinger Equation of Molecular Systems

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Time Evolution of Electrons and Nuclei in Molecular Systems

Cited by 14 publications

References 52 publications

Application of the END Theory to the H + D2 → HD + D Reaction

Application of the END Theory to the H + D2 → HD + D Reaction

Complete Electron Nuclear Dynamics

Toward an ab Initio Treatment of the Time-Dependent Schrödinger Equation of Molecular Systems

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Product

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Application of the END Theory to the H + D₂ → HD + D Reaction

Application of the END Theory to the H + D₂ → HD + D Reaction