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Relevant bibliographies by topics / Adiabatic electron affinity

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Journal articles

Academic literature on the topic 'Adiabatic electron affinity'

Author: Grafiati

Published: 7 June 2025

Last updated: 2 August 2025

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Journal articles on the topic "Adiabatic electron affinity"

1

Francisco, Joseph S., and John W. Thoman. "Adiabatic ionization potential and electron affinity of formaldehyde." Chemical Physics Letters 300, no. 5-6 (1999): 553–60. http://dx.doi.org/10.1016/s0009-2614(98)01447-x.

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2

Ma, Z. ‐X, C. ‐L Liao, C. Y. Ng, Ngai Ling Ma, and Wai‐Kee Li. "Adiabatic ionization energy and electron affinity of CH2Br." Journal of Chemical Physics 99, no. 9 (1993): 6470–73. http://dx.doi.org/10.1063/1.465864.

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3

Pei, Hui Yi, Ai Fang Gao, and Zhen Ya Zhu. "The DFT Quantum Chemistry Study of Hexafluorobenzene." Advanced Materials Research 610-613 (December 2012): 106–10. http://dx.doi.org/10.4028/www.scientific.net/amr.610-613.106.

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The molecular structures, electron affinities, and dissociation energies of the C6F6molecule have been determined using seven hybrid and pure density functional theory (DFT) methods and the DZP++ basis set. Three different types of the neutral-anion energy separations reported in this work are the adiabatic electron affinity (EAad), the vertical electron affinity (EAvert), and the vertical detachment energy (VDE). The most reliable adiabatic electron affinities, obtained at the B3PW91 and B3LYP levels, are 0.59 and 0.69 eV, respectively. The first dissociation energies De(C6F5-F) for the neutr

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4

Gong, Liangfa, Jieming Xiong, Xinmin Wu, Chuansong Qi, Wei Li, and Wenli Guo. "Density Functional Study of Structures and Electron Affinities of BrO4F/BrO4F-." International Journal of Molecular Sciences 10, no. 7 (2009): 3128–48. http://dx.doi.org/10.3390/ijms10073128.

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The structures, electron affinities and bond dissociation energies of BrO4F/BrO4F− species have been investigated with five density functional theory (DFT) methods with DZP++ basis sets. The planar F-Br…O2…O2 complexes possess 3A' electronic state for neutral molecule and 4A' state for the corresponding anion. Three types of the neutral-anion energy separations are the adiabatic electron affinity (EAad), the vertical electron affinity (EAvert), and the vertical detachment energy (VDE). The EAad value predicted by B3LYP method is 4.52 eV. The bond dissociation energies De (BrO4F → BrO4-mF + Om)

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5

CHEN, EDWARD S., and EDWARD C. M. CHEN. "THE HYLLERAAS BINDING ENERGY OF HYDRIDE AND ELECTRON AFFINITIES." Journal of Theoretical and Computational Chemistry 12, no. 04 (2013): 1350016. http://dx.doi.org/10.1142/s0219633613500168.

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The normalized electron affinity of the hydrogen atom, is the fundamental measure of anionic electron correlation. The three-body H (−) and AB(−) systems analogous to Efimov three-body bosons support multiple excited states. The first complete set of ground state electron affinities of the main group atoms and homonuclear diatomic molecules are reported using the Hylleraas variational binding energy of the hydride anion. Thermal electron affinities and activation energies for the formation of the 27 bonding states of O 2(−) are reported from electron capture detector and atmospheric pressure n

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6

Francisco, Joseph S., Srinivasan Parthiban, and Timothy J. Lee. "Adiabatic electron affinity and ionization potential for BrO radical." Journal of Chemical Physics 109, no. 24 (1998): 10818–22. http://dx.doi.org/10.1063/1.477778.

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7

Pei, Hui Yi, and Ai Fang Gao. "The Electron Affinities of the Alkyldithio Radicals and their Anions." Advanced Materials Research 512-515 (May 2012): 2059–63. http://dx.doi.org/10.4028/www.scientific.net/amr.512-515.2059.

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The electron affinities of the CnH2n+1SS/CnH2n+1SS- (n=1-5) species have been determined using four different density functional or hybrid Hartree-Fock density functional methods. The basis set used in this work is of double- plus polarization quality with additional diffuse s- and p-type functions, denoted DZP++. Three different types of the neutral-anion energy separations reported in this work are the adiabatic electron affinity (EAad), the vertical electron affinity (EAvert), and the vertical detachment energy (VDE). The most reliable adiabatic electron affinities, obtained at the DZP++ B

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8

Hirata, Keisuke, Keishiro Yamashita, Satoru Muramatsu, et al. "Anion photoelectron spectroscopy of free [Au25(SC12H25)18]−." Nanoscale 9, no. 36 (2017): 13409–12. http://dx.doi.org/10.1039/c7nr04641c.

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9

D.S., ODINTSOV, IRTEGOVA I.G., OS'KINA I.A., and SHUNDRIN L.A. "SYNTHESIS AND ELECTROCHEMICAL REDUCTION OF 2-METHYL-9H-SELENOXANTHEN-9-ONE." Chemistry for Sustainable Development 31, no. 6 (2023): 652–58. http://dx.doi.org/10.15372/csd2023513.

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2-Methyl-9H-selenoxanthen-9-one (selenoxanthone) 1 was obtained by the reaction of bis-(2-carboxyphenyl)diselenide with toluene in concentrated sulphuric acid. It is demonstrated by means of cyclic voltammetry, EPR spectroscopy and quantum chemical DFT calculations that the electrochemical reduction (ECR) of selenoxanthone 1 in acetonitrile is a one-electron reversible process with the formation of a long-lived radical anion having a similar type of the highest occupied molecular orbital (HOMO) to the radical anions of the thioxanthone series. The ECR potential of selenoxanthone 1 is found to

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10

RAMALHO, TEODORICO C., ELAINE F. F. DA CUNHA, and RICARDO BICCA DE ALENCASTRO. "THEORETICAL STUDY OF ADIABATIC AND VERTICAL ELECTRON AFFINITY OF RADIOSENSITIZERS IN SOLUTION PART 2: ANALOGUES OF TIRAPAZAMINE." Journal of Theoretical and Computational Chemistry 03, no. 01 (2004): 1–13. http://dx.doi.org/10.1142/s0219633604000866.

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Tirapazamine is a radiosensitizer, whose biological activity is associated to its electron affinity (EA). The electron affinity can be divided in two main processes: Vertical and Adiabatic. In this work, we calculated the EAs of nitroimidazoles (Fig. 2) using HF and DFT methods and evaluated solvent effects (water and carbon tetrachloride) on EAs. For water, we combined the Polarized Continuum Model (PCM) and free energy perturbation (Finite Difference Thermodynamic Integration, FDTI) methods. For carbon tetrachloride, we used the FDTI method. The values of adiabatic EA obtained are in agreeme

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