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Electron quantum dynamics in atom-ion interaction
The Journal of Chemical Physics, 2016Electron transfer (ET) process and its dependence on the system parameters are investigated by solving two-dimensional time-dependent Schrödinger equation numerically using split operator technique. Evolution of the electron wavepacket occurs from the one-electron species hydrogen atom to another bare nucleus of charge Z > 1.
H, Sabzyan, M J, Jenabi
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Anatomy of Base Pairing in DNA by Interacting Quantum Atoms
Journal of Chemical Information and Modeling, 2020The formation of purine and pyrimidine base pairs (BPs), which contributes to shaping of the canonical and noncanonical 3D structures of nucleic acids, is one the most investigated phenomena in chemistry and life sciences. In this contribution, the anatomy of the bond energy (BDE) of the base-pairing interaction in 39 different arrangements found ...
Ben Joseph R. Cuyacot +3 more
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Journal of Chemical Theory and Computation, 2005
We make use of the Quantum Theory of Atoms in Molecules (QTAM) to partition the total energy of a many-electron system into intra- and interatomic terms, by explicitly computing both the one- and two-electron contributions. While the general scheme is formally equivalent to that by Bader et al., we focus on the separation and computation of the atomic ...
M A, Blanco +2 more
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We make use of the Quantum Theory of Atoms in Molecules (QTAM) to partition the total energy of a many-electron system into intra- and interatomic terms, by explicitly computing both the one- and two-electron contributions. While the general scheme is formally equivalent to that by Bader et al., we focus on the separation and computation of the atomic ...
M A, Blanco +2 more
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Sensing interactions in atomic quantum systems
2022Experiments that cool, trap, and control atoms, ions, and molecules provide a unique testbed. Hybrid ion-atom systems combine the well-controllable platforms of trapped ions and ultracold quantum gases and link them together by the intermediate-range ion-atom interaction.
Galantini, Claudia, Lous, Rianne S.
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Using Pseudopotentials within the Interacting Quantum Atoms Approach
The Journal of Physical Chemistry A, 2009A general strategy to extend the interacting quantum atoms (IQA) approach to pseudopotential or effective core potential electronic structure calculations is presented. With the protocol proposed here, the scope of IQA thinking opens to chemical bonding problems in heavy-atom systems, as well as to larger molecules than those presently allowed by ...
Davide, Tiana +3 more
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Matter-field interaction in atomic physics and quantum optics
Physical Review A, 1987Almost forty years ago one of us (W.E.L.) noticed that within the analysis of experiments on the hydrogen fine structure the matter-field interaction was sensitive to the choice of gauge when decaying states were used. In the present paper this problem is resolved for the Bethe-Lamb equations in the context of the two-level model with Weisskopf-Wigner ...
, Lamb, , Schlicher, , Scully
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Quantum mechanical interaction of light with atoms
2015Abstract The quantum mechanical description of the interaction of light with atoms treats absorption, gain, and recombination as upward and downward induced transitions of electrons between two states by perturbation due to the optical electric field. This provides the basis for a quantitative theory of diode lasers.
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Transferability of Quantum Topological Atoms in Terms of Electrostatic Interaction Energy
The Journal of Physical Chemistry A, 2006Understanding atomic transferability is important to guide the design of a force field. Atoms in molecules are defined and computed according to the theory of quantum chemical topology (QCT). The electron density associated with such topological atoms is conveniently described by high-rank multipole moments. Here, we assess the transferability of atoms
Rafat, Michel +2 more
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Generalised quantum dynamics and interaction of atoms with quantum fields
2006We investigate the effects of the nonlocality in time of the effective interaction of atoms with quantum fields, arising after integrating out certain degrees of freedom. We show that these effects can be described, in a natural way, within the formalism of the generalized quantum dynamics developed in [J. Phys. A 32, 5657 (1999)].
Gainutdinov R., Mutygullina A.
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Complementarity and quantum erasure with dispersive atom-field interactions
Physical Review A, 1996The "welcher Weg" (which-path) detector as described by Scully et al. [Nature 351, 111 (1991)] employs a pair of initially empty micromaser cavities placed in front of a double-slit apparatus in an atomic interferometer. Laser excited atoms spontaneously emit a photon into either cavity thereby marking the atoms' path and thereby destroying the ...
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