He(I) Photoelectron spectroscopy of the gallium monohalides

Grabandt, O.; Mooyman, R.; Lange, C.A. de

doi:10.1016/0301-0104(90)89100-5

Cited by 17 publications

(18 citation statements)

References 47 publications

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“…We now compare our calculated h e with the experimental value of 1.39 eV reported by Grabandt et al [27]. MRCPA-4 calculations yield values converging around 1.7 eV.…”

Section: Gafmentioning

confidence: 49%

“…The 4R calculations yield the best agreement with experimental data [27,28]. This is true for each of the V, CV, and C levels of correlation.…”

Section: Gafmentioning

confidence: 59%

“…Note that again severe discrepancy between the SM and SAE values for the CI calculation exists but the separability is held well in MRCPA-4. Grabandt et al derived h e from a measurement of the IP via the cyclic relation: (i) Ga F 3 GaF, (ii) GaF 3 GaF , (iii) GaF 3 Ga F, (iv) Ga F 3 Ga F. The energy of step (iii) is just the h e of interest [27]. The energy of step (ii) was observed by Grabandt et al to be 10X64 AE 0X01 eV and the data for steps (i) and (iv) were taken from other experiments.…”

Section: Gafmentioning

confidence: 98%

“…Grabandt et al [27] carried out Hartree-Fock-Slater (HFS) type density-functional theory (DFT) calculations with a pseudo-potential technique, in conjunction with experiments. Their experimental h e much lower than our calculated values, was indirectly derived from an IP measurement (Table 4).…”

Section: Gafmentioning

confidence: 99%

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Theoretical investigation of the GaF molecule and its positive ion

Mochizuki

Tanaka

1999

Theoretical Chemistry Accounts: Theory, Computation, and Modeli

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Coupled pair approximation and con®gura-tion interaction calculations were carried out on the gallium¯uoride molecule and its positive ion with exible basis sets. Spectroscopic constants of these species were examined in detail through step-wise extensions of correlating space. The contribution from correlations of the semi-core 3d electrons in Ga was found to be sizable. The bonding character was revealed to be highly ionic even for the positive ion.

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“…We now compare our calculated h e with the experimental value of 1.39 eV reported by Grabandt et al [27]. MRCPA-4 calculations yield values converging around 1.7 eV.…”

Section: Gafmentioning

confidence: 49%

“…The 4R calculations yield the best agreement with experimental data [27,28]. This is true for each of the V, CV, and C levels of correlation.…”

Section: Gafmentioning

confidence: 59%

Section: Gafmentioning

confidence: 98%

Section: Gafmentioning

confidence: 99%

See 2 more Smart Citations

Theoretical investigation of the GaF molecule and its positive ion

Mochizuki

Tanaka

1999

Theoretical Chemistry Accounts: Theory, Computation, and Modeli

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“…Miescher and Wehrli [5] recorded the electronic band spectrum of GaCl, GaBr, and GaI in both emission and absorption. Grabandt et al [6]investigated the photoelectron spectra of gallium monohalide molecules. First measurements of pure rotational transitions of gallium monohalides GaCl, GaBr, and GaI were done by Barrett and Mendel [7].…”

Section: Introductionmentioning

confidence: 99%

Determination and Study the Energy Characteristics of Vibrational-Rotational Levels and Spectral Lines of GaF, GaCl, GaBr and GaI for Ground State

Ayaash

2015

ILCPA

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A theoretical study of four gallium monohalides molecules (GaF, GaCl, GaBr and GaI) of ground state 1 ∑ + by using computer model is presented to study the energy characteristics of vibrational-rotational levels as a function of the vibrational and rotational quantum number , respectively. The calculations has been performed to examine the vibrational-rotational characteristics of some gallium halides molecules. These calculations appeared that all energies (G v , E v,J , and F v,J ) increase with increasing vibrational and rotational quantum number and by increasing the vibrational quantum number, and by increasing the vibrational quantum number, the vibrational constant will decrease. Also theoretical study of spectra of these molecules for ground state 1 ∑ + has been carried out. The values of spectral lines R(J) and P(J) were calculated and the relationship between the spectral lines and the rotational quantum number was established. The results appeared the spectra line values R(J) increases when the values of rotational quantum number decrease but the spectra line values P(J) decrease when the values of rotational quantum number increase, also the spectra line values P(J) decrease when the values of (m) increase, while the values of R(J) increase at first, then decrease showing Fortrar parabola.

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Performance of binary‐encounter‐Bethe (BEB) theory for electron‐impact ionization cross sections of molecules containing heavy elements (Z > 10)

Scott

Irikura

2005

Surface & Interface Analysis

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The binary-encounter-Bethe (BEB) theory developed by Kim and coworkers has been successful for computing electron-impact ionization cross sections of many molecules. However, some recent publications have stated that BEB theory performs poorly for molecules that contain heavier elements such as chlorine and sulfur. We have found that the BEB calculations in those publications were performed incorrectly. When performed correctly, BEB predictions are as good for heavy-element molecules as for light-element molecules. We recommended recently that an alternative, less-confusing procedure be used for molecules that contain heavier elements. The alternative procedure, based upon effective core potentials (ECPs), does not require explicit kinetic energy corrections. For peak cross sections of a group of 18 molecules, the root-mean-square difference between BEB predictions and experimental values is 13%. Results

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He(I) Photoelectron spectroscopy of the gallium monohalides

Cited by 17 publications

References 47 publications

Theoretical investigation of the GaF molecule and its positive ion

Theoretical investigation of the GaF molecule and its positive ion

Determination and Study the Energy Characteristics of Vibrational-Rotational Levels and Spectral Lines of GaF, GaCl, GaBr and GaI for Ground State

Performance of binary‐encounter‐Bethe (BEB) theory for electron‐impact ionization cross sections of molecules containing heavy elements (Z > 10)

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