Spectroscopic Studies of Diatomic Gallium Halides

Singh, V. B.

doi:10.1063/1.1797791

Cited by 9 publications

(7 citation statements)

References 4 publications

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“…Table 2 also shows that the present values of ω e are in agreement with the experimental data [10,17,30] and are better than theoretical data in the literature. [11,16] For GaBr, the present values of ω e are larger than experimental values, but the results given by Yang et al [31] at MRCI/aug-cc-pVQZ are closer to the experimental values.…”

Section: Spectroscopic Propertiessupporting

confidence: 88%

“…Yang et al [15,16] calculated the spectroscopic constants of the ground state and the low-lying excited states of GaX (X = F, Cl, Br, and I) molecules using the density functional theory (DFT). In 2005, Singh [17] collected the available spectroscopic information on four gallium monohalides. In 2006, the high resolution Fourier transform spectrum of 69 GaCl was studied by Saksena et al [18] Some studies about diatomic molecules have been carried out through high-level ab initio calculations.…”

Section: Introductionmentioning

confidence: 99%

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Potential energy curve study on the³Π electronic states of GaX(X= F, Cl, and Br) molecules

Cao¹,

Yang²,

Wang³

et al. 2013

Chinese Phys. B

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The potential energy curves (PECs) of the 3 Π states of GaX (X = F, Cl, and Br) molecules are calculated using the multireference configuration interaction method with a large contracted basis set aug-cc-pV5Z. The PECs are accurately fitted to analytical potential energy functions (APEFs) using the Murrell-Sorbie potential function. The spectroscopic parameters for the states are determined using the obtained APEFs, and compared with the theoretical and experimental data available presently in the literature.

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Section: Spectroscopic Propertiessupporting

confidence: 88%

Section: Introductionmentioning

confidence: 99%

Potential energy curve study on the³Π electronic states of GaX(X= F, Cl, and Br) molecules

Cao¹,

Yang²,

Wang³

et al. 2013

Chinese Phys. B

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“…(1) The theoretical PEC of C 1 Π contains only one vibrational level (v′ = 0), whereas the v′ = 1 level detected in experiments does not exist. (2) The theoretical vibrational frequency of 188 cm −1 is much larger than the experimental one of about 120 cm −1 . 7,18 To explain the two disagreements, the absorption spectra has been simulated at the temperature of 300 K for X 1 Σ + → C 1 Π.…”

Section: ■ Results and Discussionmentioning

confidence: 79%

“… a References , , , and . b Estimated at r max from Figure in ref . See also Figure . c This is not a genuine vibrational frequency.…”

Section: Resultsmentioning

confidence: 99%

“…The gallium and indium monohalides (MX, M = Ga or In and X = halogen) play important roles in the development of new semiconductor devices and optoelectronic materials due to their unique physical and chemical properties. , There have been plenty of experimental and theoretical studies on the spectra and low-lying electronic states of these gaseous molecules − (see also the literature collected in refs , , , and ), which deepen the understanding of their electronic structures. There are totally 10 valence electrons in these molecules as in the case of N 2 , leading to fairly high excitation energies between the ground and excited states with the absorption wavelengths in the near-ultraviolet region.…”

Section: Introductionmentioning

confidence: 99%

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High-Level Theoretical Study of the C¹Π States of GaCl, GaBr, InCl, and InBr

Niu

Liang

et al. 2022

J. Phys. Chem. A

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For the first singlet excited states C 1 Π of IIIA group monohalides GaCl, GaBr, InCl, and InBr, a very shallow potential well may exist in the flat potential energy curve, which poses a challenge to the theoretical accuracy. In this study, high-level theoretical calculations have been performed through the Feller-Peterson-Dixon composite approach to study the C 1 Π states, and the obtained spectroscopic constants agree well with the known experimental ones. It is found that the C 1 Π states are sensitive to the size of basis functions, spin−orbit coupling, and strong correlations mainly due to triple excitations. The final results show that the C 1 Π states of GaCl and InCl are quasi-bound with one (v′ = 0) and four (v′ = 0−3) vibrational levels, respectively, being consistent with the experimental findings, whereas the C 1 Π states of GaBr and InBr are repulsive. Our conclusions deny the existence of higher vibrational levels v′ = 1 for GaCl, v′ > 3 for InCl, and v′ ≥ 0 for InBr in previous experimental and theoretical studies of C 1 Π.

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An Investigation of 1:1 Adducts of Gallium Trihalides with Triarylphosphines by Solid‐State ^69/71Ga and ³¹P NMR Spectroscopy

Chen

Bernard

et al. 2013

Chemistry A European J

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Several 1:1 adducts of gallium trihalides with triarylphosphines, X(3)Ga(PR(3)) (X=Cl, Br, and I; PR(3)=triarylphosphine ligand), were investigated by using solid-state (69/71)Ga and (31)P NMR spectroscopy at different magnetic-field strengths. The (69/71)Ga nuclear quadrupolar coupling parameters, as well as the gallium and phosphorus magnetic shielding tensors, were determined. The magnitude of the (71)Ga quadrupolar coupling constants (C(Q)((71)Ga)) range from approximately 0.9 to 11.0 MHz. The spans of the gallium magnetic shielding tensors for these complexes, δ(11)-δ(33), range from approximately 30 to 380 ppm; those determined for phosphorus range from 10 to 40 ppm. For any given phosphine ligand, the gallium nuclei are most shielded for X=I and least shielded for X=Cl, a trend previously observed for In(III)-phosphine complexes. This experimental trend, attributed to spin-orbit effects of the halogen ligands, is reproduced by DFT calculations. The signs of C(Q)((69/71)Ga) for some of the adducts were determined from the analysis of the (31)P NMR spectra acquired with magic angle spinning (MAS). The (1)J((69/71)Ga,(31)P) and ΔJ((69/71)Ga, (31)P) values, as well as their signs, were also determined; values of (1)J((71)Ga,(31)P) range from approximately 380 to 1590 Hz. Values of (1)J((69/71)Ga,(31)P) and ΔJ((69/71)Ga,(31)P) calculated by using DFT have comparable magnitudes and generally reproduce experimental trends. Both the Fermi-contact and spin-dipolar Fermi-contact mechanisms make important contributions to the (1)J((69/71)Ga,(31)P) tensors. The (31)P NMR spectra of several adducts in solution, obtained as a function of temperature, are contrasted with those obtained in the solid state. Finally, to complement the analysis of NMR spectra for these adducts, single-crystal X-ray diffraction data for Br(3)Ga[P(p-Anis)(3)] and I(3)Ga[P(p-Anis)(3)] were obtained.

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Spectroscopic Studies of Diatomic Gallium Halides

Cited by 9 publications

References 4 publications

Potential energy curve study on the³Π electronic states of GaX(X= F, Cl, and Br) molecules

Potential energy curve study on the³Π electronic states of GaX(X= F, Cl, and Br) molecules

High-Level Theoretical Study of the C¹Π States of GaCl, GaBr, InCl, and InBr

An Investigation of 1:1 Adducts of Gallium Trihalides with Triarylphosphines by Solid‐State ^69/71Ga and ³¹P NMR Spectroscopy

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Spectroscopic Studies of Diatomic Gallium Halides

Cited by 9 publications

References 4 publications

Potential energy curve study on the3Π electronic states of GaX(X= F, Cl, and Br) molecules

Potential energy curve study on the3Π electronic states of GaX(X= F, Cl, and Br) molecules

High-Level Theoretical Study of the C1Π States of GaCl, GaBr, InCl, and InBr

An Investigation of 1:1 Adducts of Gallium Trihalides with Triarylphosphines by Solid‐State 69/71Ga and 31P NMR Spectroscopy

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Potential energy curve study on the³Π electronic states of GaX(X= F, Cl, and Br) molecules

Potential energy curve study on the³Π electronic states of GaX(X= F, Cl, and Br) molecules

High-Level Theoretical Study of the C¹Π States of GaCl, GaBr, InCl, and InBr

An Investigation of 1:1 Adducts of Gallium Trihalides with Triarylphosphines by Solid‐State ^69/71Ga and ³¹P NMR Spectroscopy