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Croatica Chemica Acta, Vol. 90 No. 1, 2017.

Kratko priopćenje
https://doi.org/10.5562/cca3077

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

Delano P. Chong ; Department of Chemistry, 2036 Main Mall, University of British Columbia, Vancouver, B.C., Canada V6T 1Z1

Puni tekst: engleski, pdf (565 KB) str. 99-105 preuzimanja: 515* citiraj
APA 6th Edition
Chong, D.P. (2017). Computational Study of the Electron Spectra of Acetamide and N-methylformamide. Croatica Chemica Acta, 90 (1), 99-105. https://doi.org/10.5562/cca3077
MLA 8th Edition
Chong, Delano P.. "Computational Study of the Electron Spectra of Acetamide and N-methylformamide." Croatica Chemica Acta, vol. 90, br. 1, 2017, str. 99-105. https://doi.org/10.5562/cca3077. Citirano 25.02.2021.
Chicago 17th Edition
Chong, Delano P.. "Computational Study of the Electron Spectra of Acetamide and N-methylformamide." Croatica Chemica Acta 90, br. 1 (2017): 99-105. https://doi.org/10.5562/cca3077
Harvard
Chong, D.P. (2017). 'Computational Study of the Electron Spectra of Acetamide and N-methylformamide', Croatica Chemica Acta, 90(1), str. 99-105. https://doi.org/10.5562/cca3077
Vancouver
Chong DP. Computational Study of the Electron Spectra of Acetamide and N-methylformamide. Croatica Chemica Acta [Internet]. 2017 [pristupljeno 25.02.2021.];90(1):99-105. https://doi.org/10.5562/cca3077
IEEE
D.P. Chong, "Computational Study of the Electron Spectra of Acetamide and N-methylformamide", Croatica Chemica Acta, vol.90, br. 1, str. 99-105, 2017. [Online]. https://doi.org/10.5562/cca3077

Sažetak
The molecular structures of the three conformers of acetamide are first studied by ab initio method of CCSD/cc-pVTZ. Using the optimized geometry of each species, we apply established and/or developing methods to compute several physical properties of acetamide and compare them with available experimental data. The properties include dipole moments, polarizabilities, ionization energies of both valence and core electrons, and absorption spectra of both valence and core electrons. Similar results for N-methylformamide are included for comparison.

Creative Commons License This work is licensed under a Creative Commons Attribution 4.0 International License.

Ključne riječi
acetamide; N-methylformamide; structure; electron spectra

Hrčak ID: 183031

URI
https://hrcak.srce.hr/183031

Posjeta: 732 *