دورية أكاديمية
Electronic Properties of UN and UN - from Photoelectron Spectroscopy and Correlated Molecular Orbital Theory.
| العنوان: | Electronic Properties of UN and UN - from Photoelectron Spectroscopy and Correlated Molecular Orbital Theory. |
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| المؤلفون: | de Melo GF; Department of Chemistry and Biochemistry, University of Alabama, Tuscaloosa, Alabama 35401, United States., Vasiliu M; Department of Chemistry and Biochemistry, University of Alabama, Tuscaloosa, Alabama 35401, United States., Liu G; Department of Chemistry, Johns Hopkins University, Baltimore, Maryland 21218, United States., Ciborowski S; Department of Chemistry, Johns Hopkins University, Baltimore, Maryland 21218, United States., Zhu Z; Department of Chemistry, Johns Hopkins University, Baltimore, Maryland 21218, United States., Blankenhorn M; Department of Chemistry, Johns Hopkins University, Baltimore, Maryland 21218, United States., Harris R; Department of Chemistry, Johns Hopkins University, Baltimore, Maryland 21218, United States., Martinez-Martinez C; Department of Chemistry, Johns Hopkins University, Baltimore, Maryland 21218, United States., Dipalo M; Department of Chemistry, Johns Hopkins University, Baltimore, Maryland 21218, United States., Peterson KA; Department of Chemistry, Washington State University, Pullman, Washington 99164, United States., Bowen KH; Department of Chemistry, Johns Hopkins University, Baltimore, Maryland 21218, United States., Dixon DA; Department of Chemistry and Biochemistry, University of Alabama, Tuscaloosa, Alabama 35401, United States. |
| المصدر: | The journal of physical chemistry. A [J Phys Chem A] 2022 Nov 03; Vol. 126 (43), pp. 7944-7953. Date of Electronic Publication: 2022 Oct 21. |
| نوع المنشور: | Journal Article |
| اللغة: | English |
| بيانات الدورية: | Publisher: American Chemical Society Country of Publication: United States NLM ID: 9890903 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1520-5215 (Electronic) Linking ISSN: 10895639 NLM ISO Abbreviation: J Phys Chem A Subsets: PubMed not MEDLINE; MEDLINE |
| أسماء مطبوعة: | Original Publication: Washington, D.C. : American Chemical Society, c1997- |
| مستخلص: | The results of calculations of the properties of the anion UN - including electron detachment are described, which further expand our knowledge of this diatomic molecule. High-level electronic structure calculations were conducted for the UN and UN - diatomic molecules and compared to photoelectron spectroscopy measurements. The low-lying Ω states were obtained using multireference CASPT2 including spin-orbit effects up to ∼20,000 cm -1 . At the Feller-Peterson-Dixon (FPD) level, the adiabatic electron affinity (AEA) of UN is estimated to be 1.402 eV and the vertical detachment energy (VDE) is 1.423 eV. The assignment of the UN excited states shows good agreement with the experimental results with a VDE of 1.424 eV. An Ω = 4 ground state was obtained for UN - which is mainly associated with the 3 H ΛS state. Thermochemical calculations estimate a bond dissociation energy (BDE) for UN - (U - + N) of 665.9 kJ/mol, ∼15% larger than that of UN and UN + . The NBO analysis reveals U-N triple bonds for the UN, UN - , and UN + species. |
| تواريخ الأحداث: | Date Created: 20221021 Latest Revision: 20221103 |
| رمز التحديث: | 20240628 |
| DOI: | 10.1021/acs.jpca.2c06012 |
| PMID: | 36269194 |
| قاعدة البيانات: | MEDLINE |
Find this issue from the American Chemical Society | تدمد: | 1520-5215 |
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| DOI: | 10.1021/acs.jpca.2c06012 |