Systematics of Collision-Induced Light Emission from Hot Matter

Gross, Alan J.; Kjellberg, Mikael; Levine, R. D.

doi:10.1021/jp0487915

Cited by 7 publications

(2 citation statements)

References 30 publications

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“…The emission spectrum that we show is not the energy but the number of photons emitted per frequency interval. For this reason it is computed as [32]…”

Section: C2mentioning

confidence: 99%

Probing electronic rearrangement during chemical reactions

et al. 2005

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During a chemical reaction the electronic structure of the reactants reforms to the structure of the products. In the simplest case, an old bond is broken and simultaneously a new bond is formed. Even when this change occurs adiabatically, meaning that the electronic charge distribution tracks the motion of the nuclei without change in its quantum state, there is a displacement of charge, particularly so if there is a switch from a covalent to an ionic bonding. This reorganization can be probed by light emitted during the very collision. The F + H 2 reaction is used as a computational example.

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“…The emission spectrum that we show is not the energy but the number of photons emitted per frequency interval. For this reason it is computed as [32]…”

Section: C2mentioning

confidence: 99%

Probing electronic rearrangement during chemical reactions

et al. 2005

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“…[1][2][3] Recently, there has also been interest in collision induced emission (CIE) from very energetic collisions. [4][5][6] Here, we consider classical collisions between pairs of atoms that can form a chemical bond and are the type of collisions that are involved in studies of photo-dissociation and chemical reactivity. 7 The theory dealing with CIA (collision induced absorption) and CIE has been based mostly on a canonical distribution of translational variables and relatively low energy collisions.…”

Section: Introductionmentioning

confidence: 99%

Classical line shapes based on analytical solutions of bimolecular trajectories in collision induced emission. II. Reactive collisions

Reguera

Rawlings

Birnbaum

2013

The Journal of Chemical Physics

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The classical theory of collision induced emission (CIE) from pairs of dissimilar rare gas atoms was developed in Paper I [D. Reguera and G. Birnbaum, J. Chem. Phys. 125, 184304 (2006)] from a knowledge of the straight line collision trajectory and the assumption that the magnitude of the dipole could be represented by an exponential function of the inter-nuclear distance. This theory is extended here to deal with other functional forms of the induced dipole as revealed by ab initio calculations. Accurate analytical expression for the CIE can be obtained by least square fitting of the ab initio values of the dipole as a function of inter-atomic separation using a sum of exponentials and then proceeding as in Paper I. However, we also show how the multi-exponential fit can be replaced by a simpler fit using only two analytic functions. Our analysis is applied to the polar molecules HF and HBr. Unlike the rare gas atoms considered previously, these atomic pairs form stable bound diatomic molecules. We show that, interestingly, the spectra of these reactive molecules are characterized by the presence of multiple peaks. We also discuss the CIE arising from half collisions in excited electronic states, which in principle could be probed in photo-dissociation experiments. © 2013 AIP Publishing LLC. [http://dx

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Variational grand-canonical electronic structure method for open systems

Jacobi

Baer

2005

The Journal of Chemical Physics

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An ab initio method is developed for variational grand-canonical molecular electronic structure of open systems based on the Gibbs-Peierls-Boguliobov inequality. We describe the theory and a practical method for performing the calculations within standard quantum chemistry codes using Gaussian basis sets. The computational effort scales similarly to the ground-state Hartree-Fock method. The quality of the approximation is studied on a hydrogen molecule by comparing to the exact Gibbs free energy, computed using full configuration-interaction calculations. We find the approximation quite accurate, with errors similar to those of the Hartree-Fock method for ground-state (zero-temperature) calculations. A further demonstration is given of the temperature effects on the bending potential curve for water. Some future directions and applications of the method are discussed. Several appendices give the mathematical and algorithmic details of the method.

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Systematics of Collision-Induced Light Emission from Hot Matter

Cited by 7 publications

References 30 publications

Probing electronic rearrangement during chemical reactions

Probing electronic rearrangement during chemical reactions

Classical line shapes based on analytical solutions of bimolecular trajectories in collision induced emission. II. Reactive collisions

Variational grand-canonical electronic structure method for open systems

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