Rotational Analysis of the Emission Spectrum of CuF

Woods, L. H.

doi:10.1103/physrev.64.259

Cited by 22 publications

(5 citation statements)

References 5 publications

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“…It is interesting that the first emission spectrum of CuF was observed by Robert S. Mulliken as early as 1925 . Since then, we are aware of at least 22 experimental spectroscopic works on CuF. ,− The most recent and pertinent experimental results will be contrasted with ours later on.…”

Section: Resultsmentioning

confidence: 94%

Ab initio Study of the Diatomic Fluorides FeF, CoF, NiF, and CuF

Koukounas

Mavridis

2008

J. Phys. Chem. A

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The late-3d transition-metal diatomic fluorides MF = FeF, CoF, NiF, and CuF have been studied using variational multireference (MRCI) and coupled-cluster [RCCSD(T)] methods, combined with large to very large basis sets. We examined a total of 35 (2S+1)|Lambda| states, constructing as well 29 full potential energy curves through the MRCI method. All examined states are ionic, diabatically correlating to M(+)+F(-)((1)S). Notwithstanding the "eccentric" character of the 3d transition metals and the difficulties to accurately be described with all-electron ab initio methods, our results are, in general, in very good agreement with available experimental numbers.

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Section: Resultsmentioning

confidence: 94%

Ab initio Study of the Diatomic Fluorides FeF, CoF, NiF, and CuF

Koukounas

Mavridis

2008

J. Phys. Chem. A

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“…Experimental numbers used for comparison, taken from refs , , and − , are averaged. The spread of the experimental data is given in the Supporting Information.…”

Section: Methods and Computational Detailsmentioning

confidence: 99%

Benchmark Many-Body GW and Bethe–Salpeter Calculations for Small Transition Metal Molecules

Körbel

Boulanger

Duchemin

et al. 2014

J. Chem. Theory Comput.

109

115

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We study the electronic and optical properties of 39 small molecules containing transition metal atoms and 7 others related to quantum-dots for photovoltaics. We explore in particular the merits of the many-body GW formalism, as compared to the ΔSCF approach within density functional theory, in the description of the ionization energy and electronic affinity. Mean average errors of 0.2-0.3 eV with respect to experiment are found when using the PBE0 functional for ΔSCF and as a starting point for GW. The effect of partial self-consistency at the GW level is explored. Further, for optical excitations, the Bethe-Salpeter formalism is found to offer similar accuracy as time-dependent DFT-based methods with the hybrid PBE0 functional, with mean average discrepancies of about 0.3 and 0.2 eV, respectively, as compared to available experimental data. Our calculations validate the accuracy of the parameter-free GW and Bethe-Salpeter formalisms for this class of systems, opening the way to the study of large clusters containing transition metal atoms of interest for photovoltaic applications.

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“…In 1925, Mulliken observed the first emission from CuF by the action of active nitrogen on the vapors of CuF 2 . After that, the emission from CuF has been observed in various reaction systems. – For example, CuF chemiluminescence was observed in the reaction of Cu, which was emitted from a tantalum oven at 1770−1820 K, with F 2 , the reaction of Cu with F 2 in a fast-flow low-pressure reactor, and the reaction of Cu with CF 4 in a pulsed discharge in a CF 4 /O 2 /Ar mixed gas with a copper electrode . The CuF chemiluminescence in the reaction between CF 4 and Cu, which was emitted by laser ablation, was first reported by us .…”

Section: Introductionmentioning

confidence: 99%

CuF-Chemiluminescent Reaction and Plasma Switching by Laser Ablation in the Gaseous Cu−CF₄System and Their Interactions with Magnetic Field^†

Nakano

Kawai²,

Takenaka³

et al. 2010

J. Phys. Chem. A

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In view of new metal catalysis reactions, CuF-chemiluminescent and plasma reactions in a gaseous Cu-CF(4) system are studied as well as their interactions with a magnetic field. As for the chemiluminescent reaction, the spectroscopic analysis of the CuF chemiluminescence in the reaction of CF(4) with Cu emitted by laser ablation with a fundamental beam of a Nd(3+):YAG laser indicates that the rotational, vibrational, and translational temperatures of the product CuF are rather similar, suggesting the simple heating mechanism. In this mechanism, the high translational energy of the reactant Cu atom will be used to go over the early barrier. The mechanism is evidenced by experimentally observing that the reaction barrier decreases with an increase in the translational energy of the reactant Cu by an increase in the laser power for ablation. On the other hand, in the further study, we find that Cu emitted by laser ablation can switch the plasma in an electric field less than that necessary for the direct discharge in dc-plasma and call it PLASLA (plasma switching by laser ablation). In PLASLA, the plasma is formed by the first ablation, quenched by the second ablation, formed by the third ablation, quenched by the fourth ablation, and so on. Thus PLASLA will be a promising new metal catalysis process for materials science. In particular, the cooperation of the ablation laser with the laser for photoreactions will be significant as a new technique. The studies on the mechanism of PLASLA with metals of Cu, Al, Ag, Zn, Co, Ni, Ti, Mo, and W indicate that the metals are classified into three groups. It is of great interest that the classification agrees with the classification by their electronic configurations. PLASLA is found to be formed rather easily and stable with Al, Ag, Cu, and Zn of group I. Species such as C, C(+), C(2+), and C(2) are observed in the time-resolved spectra of PLASLA luminescence at 0.5 mus after laser ablation, suggesting carbon polymers as the final product. In fact, the TOF (time-of-flight) mass spectrometric analysis of the product material confirms it. Furthermore, PLASLA and the CuF-chemiluminescent reaction are studied in a magnetic field. In the chemiluminescent reaction, we propose that the field switches the reaction paths by mixing the singlet and triplet potential surfaces at level crossing by breaking the spin selection rule. The field affects PLASLA through the MHD (magneto-hydrodynamic) processes such as E x B drifts and cyclotron circulation, as well as the singlet-triplet mixing.

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Rotational Analysis of the Emission Spectrum of CuF

Cited by 22 publications

References 5 publications

Ab initio Study of the Diatomic Fluorides FeF, CoF, NiF, and CuF

Ab initio Study of the Diatomic Fluorides FeF, CoF, NiF, and CuF

Benchmark Many-Body GW and Bethe–Salpeter Calculations for Small Transition Metal Molecules

CuF-Chemiluminescent Reaction and Plasma Switching by Laser Ablation in the Gaseous Cu−CF₄System and Their Interactions with Magnetic Field^†

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Rotational Analysis of the Emission Spectrum of CuF

Cited by 22 publications

References 5 publications

Ab initio Study of the Diatomic Fluorides FeF, CoF, NiF, and CuF

Ab initio Study of the Diatomic Fluorides FeF, CoF, NiF, and CuF

Benchmark Many-Body GW and Bethe–Salpeter Calculations for Small Transition Metal Molecules

CuF-Chemiluminescent Reaction and Plasma Switching by Laser Ablation in the Gaseous Cu−CF4System and Their Interactions with Magnetic Field†

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Product

Resources

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CuF-Chemiluminescent Reaction and Plasma Switching by Laser Ablation in the Gaseous Cu−CF₄System and Their Interactions with Magnetic Field^†