Investigation of coriolis coupling effect on the ND + D reaction

Hekim, Seda; Akpınar, Sinan

doi:10.1016/j.cplett.2018.05.050

Cited by 3 publications

(1 citation statement)

References 32 publications

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“…Gaussian-09W and Gauss view-05 are computer programs used to do essential DFT computations and generate visualizations. The DFT/B3LYP/6-31(d, p) basis set calculates Gaussian functions [12][13][14][15]. The frontier molecular orbital (FMO) study, which was carried out at the same level of theory, was used to determine the energies of the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO), and the HOMO-LUMO energy gap that exists between these orbitals.…”

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confidence: 99%

Spectroscopic Characteristics, Stability, Reactivity, and Corrosion Inhibition of AHPE-dop Compounds Incorporating (B, Fe, Ga, Ti): A DFT Investigation

Azeez,

Kareem,

Qader

et al. 2024

Preprint

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This study employs density functional theory (DFT) with Gaussian-09W and Gauss view-05 programs, utilizing the DFT/B3LYP/6-31(d, p) basis set, to assess the stability and reactivity of chemical compounds which include AHPE-dop-B, AHPE-dop-Fe, AHPE-dop-Ga, and AHPE-dop-Ti. Frontier molecular orbital (FMO) analysis is conducted to determine the energies of HOMO, LUMO, and their energy gap. Various molecular properties, including ELUMO, EHOMO, total energy ΔE, electronegativity (χ), hardness (η), softness (σ), electrophilicity index (ω), nucleophilicity index (ε), chemical potential (Pi), and dipole moment (μ) are explored. Neutrality is elucidated through ionization energy (IE) and electron affinity (EA). The band gap energy (Egap) is determined to comprehend chemical hardness. Thermochemical and optical properties and explanations of potential energy map theory, Fukui function, non-covalent interactions (NCI), and the RDG approach are explored. Using gas-phase Monte Carlo simulations, the study investigated chemical adsorption energy on Fe (110) metal surfaces. The optimized structures of AHPE-dop-B, AHPE-dop-Fe, AHPE-dop-Ga, and AHPE-dop-Ti, with ground state energies of -692.85, -1931.25, -2590.67, and -1517.11, respectively, demonstrate the stability and energetics of these compounds. The study analyzes FT-IR bands for the mentioned elements, focusing on vibrational modes. The shifts in IR spectra reveal peaks corresponding to C-H stretching, C-H2 bending, and C-C vibrational bands. The vibrational stretching modes of O-H, N-H2, and benzene rings are also explored. Additionally, Raman spectroscopy is employed to characterize (AHPE-dop-B, AHPE-dop-Fe, AHPE-dop-Ga, and AHPE-dop-Ti) molecules, revealing shifts in peak locations due to changes in vibrational modes influenced by atomic masses and electrical configurations of the elements.

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Spectroscopic Characteristics, Stability, Reactivity, and Corrosion Inhibition of AHPE-dop Compounds Incorporating (B, Fe, Ga, Ti): A DFT Investigation

Azeez,

Kareem,

Qader

et al. 2024

Preprint

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Studies of the Coriolis coupling effect on reaction dynamics of ${\rm{H}}({}^{2}{\rm{S}})+{\rm{O}}{{\rm{H}}}^{+} \rightarrow {\rm{O}}({}^{3}{\rm{P}})+{{\rm{H}}}_{2}^{+}({{\rm{{\rm X}}}}^{2}{{\rm{\Sigma }}}_{{\rm{g}}}^{+})$ using the time dependent wave packet method

Song¹,

Zhang²,

Meng³

et al. 2019

J. Phys. B: At. Mol. Opt. Phys.

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The time dependent wave packet method is employed to study the reaction on a novel potential energy surface (Phys. Chem. Chem. Phys. 2014 16 23594). Both the centrifugal sudden approximation and Coriolis coupling (CC) effect are utilized to calculate the reaction probabilities and integral cross sections. By comparing the results, it is demonstrated that the CC effect does play a vital role in this reaction.

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Coriolis coupling effects in quantum dynamics calculations of the reactions H + NT (a1Δ) and isotopic effect

Hekim

2021

Eur. Phys. J. Plus

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Investigation of coriolis coupling effect on the ND + D reaction

Cited by 3 publications

References 32 publications

Spectroscopic Characteristics, Stability, Reactivity, and Corrosion Inhibition of AHPE-dop Compounds Incorporating (B, Fe, Ga, Ti): A DFT Investigation

Spectroscopic Characteristics, Stability, Reactivity, and Corrosion Inhibition of AHPE-dop Compounds Incorporating (B, Fe, Ga, Ti): A DFT Investigation

Studies of the Coriolis coupling effect on reaction dynamics of ${\rm{H}}({}^{2}{\rm{S}})+{\rm{O}}{{\rm{H}}}^{+} \rightarrow {\rm{O}}({}^{3}{\rm{P}})+{{\rm{H}}}_{2}^{+}({{\rm{{\rm X}}}}^{2}{{\rm{\Sigma }}}_{{\rm{g}}}^{+})$ using the time dependent wave packet method

Coriolis coupling effects in quantum dynamics calculations of the reactions H + NT (a1Δ) and isotopic effect

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Investigation of coriolis coupling effect on the ND + D reaction

Cited by 3 publications

References 32 publications

Spectroscopic Characteristics, Stability, Reactivity, and Corrosion Inhibition of AHPE-dop Compounds Incorporating (B, Fe, Ga, Ti): A DFT Investigation

Spectroscopic Characteristics, Stability, Reactivity, and Corrosion Inhibition of AHPE-dop Compounds Incorporating (B, Fe, Ga, Ti): A DFT Investigation

Studies of the Coriolis coupling effect on reaction dynamics of ${\rm{H}}({}^{2}{\rm{S}})+{\rm{O}}{{\rm{H}}}^{+} \rightarrow {\rm{O}}({}^{3}{\rm{P}})+{{\rm{H}}}_{2}^{+}({{\rm{{\rm X}}}}^{2}{{\rm{\Sigma }}}_{{\rm{g}}}^{+})$ using the time dependent wave packet method

Coriolis coupling effects in quantum dynamics calculations of the reactions H + NT (a1Δ) and isotopic effect

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Investigation of coriolis coupling effect on the ND + D reaction