Computational Study of the Electron Spectra of Acetamide and N-methylformamide

Chong, Delano P.

doi:10.5562/cca3077

Cited by 4 publications

(1 citation statement)

References 28 publications

(33 reference statements)

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“…The efficient even-tempered basis set of polarized valence quadruple-zeta (et-pVQZ) Slater-type orbitals [ 39 ] is available in the ADF package. This method has been used in many molecules [ 40 , 41 , 42 , 43 , 44 , 45 , 46 , 47 , 48 , 49 , 50 ]. The results are summarized in Table 2 .…”

Section: Methodsmentioning

confidence: 99%

Computational Study of the Electron Spectra of Vapor-Phase Indole and Four Azaindoles

Chong

2021

Molecules

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After geometry optimization, the electron spectra of indole and four azaindoles are calculated by density functional theory. Available experimental photoemission and excitation data for indole and 7-azaindole are used to compare with the theoretical values. The results for the other azaindoles are presented as predictions to help the interpretation of experimental spectra when they become available.

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Section: Methodsmentioning

confidence: 99%

Computational Study of the Electron Spectra of Vapor-Phase Indole and Four Azaindoles

Chong

2021

Molecules

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Computational study of the structures and photoelectron spectra of gas-phase nitrosamines: Dimethylnitrosamine, N-nitrosopyrrolidine and 1-nitrosoaziridine

Chong

2019

Journal of Electron Spectroscopy and Related Phenomena

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Computational study of the structures and photoelectron spectra of 12 azabenzenes

Chong

2019

Can. J. Chem.

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The molecular structures of 12 azabenzenes have been optimized with the Gaussian09 package at the level of coupled cluster singles and doubles with the basis set cc-pVTZ. The optimized geometry of each is used in the ADF13 program for the calculation of the vertical ionization energies of all the electrons. For both outer-shell and inner-shell valence electrons, the 2009 method of ΔPBE0(SAOP) is used, whereas the 1999 method of ΔPW86PW91 + Crel is employed for the core electrons. For degenerate orbitals, the alternative method chosen is to use localized orbitals, keeping the integer number of electrons, while giving up proper symmetry, rather than to keep symmetry with fractional electrons. The success of the computed results of valence ionization potentials of pyridine and the diazabenzenes gives confidence for the predicted values for the higher azabenzenes. The calculated results for core-electron binding energies provide incentive to experimentalists to measure them with X-ray photoelectron spectrometers and (or) synchrotron facilities.

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Computational Study of the Electron Spectra of Acetamide and N-methylformamide

Cited by 4 publications

References 28 publications

Computational Study of the Electron Spectra of Vapor-Phase Indole and Four Azaindoles

Computational Study of the Electron Spectra of Vapor-Phase Indole and Four Azaindoles

Computational study of the structures and photoelectron spectra of gas-phase nitrosamines: Dimethylnitrosamine, N-nitrosopyrrolidine and 1-nitrosoaziridine

Computational study of the structures and photoelectron spectra of 12 azabenzenes

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