التفاصيل البيبلوغرافية
| العنوان: |
Energetic and Electronic Properties of UO 0/± and UF 0/± . |
| المؤلفون: |
Romeu JGF; Department of Chemistry and Biochemistry, The University of Alabama, Tuscaloosa, Alabama 35487-0336, United States., Hunt ARE; Department of Chemistry, Washington State University, Pullman, Washington 99164-4630, United States., de Melo GF; Department of Chemistry and Biochemistry, The University of Alabama, Tuscaloosa, Alabama 35487-0336, United States., Peterson KA; Department of Chemistry, Washington State University, Pullman, Washington 99164-4630, United States., Dixon DA; Department of Chemistry and Biochemistry, The University of Alabama, Tuscaloosa, Alabama 35487-0336, United States. |
| المصدر: |
The journal of physical chemistry. A [J Phys Chem A] 2024 Jul 18; Vol. 128 (28), pp. 5586-5604. Date of Electronic Publication: 2024 Jul 02. |
| 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: |
High-level electronic structure calculations were conducted to examine the bonding and spectroscopic properties of the UO 0/± and UF 0/± diatomic molecules. The low-lying Ω states were described by using multireference SO-CASPT2 calculations. The adiabatic electronic affinity (AEA), adiabatic ionization energy (IE), and bond dissociation energy (BDE) were calculated at the Feller-Peterson-Dixon (FPD) level. The ground state of UO is predicted to be 5 I 4 , and that of UF is 4 I 9/2 . The calculated AEAs of UO and UF are 1.123 and 0.453 eV, respectively, and the corresponding IEs are 5.976 and 6.278 eV. The BDE of UO (749.5 kJ/mol) is predicted to be considerably higher than that of UF (627.2 kJ/mol), and both are higher than those predicted for UB, UC, and UN. NBO calculations show strong ionic character for the ground states of UO and UF and bond orders that range from 2 to 3 and from 1 to 2, respectively. Comparisons of the calculated properties to those of the series comprising UB, UC, and UN diatomic molecules are given. |
| تواريخ الأحداث: |
Date Created: 20240702 Latest Revision: 20240718 |
| رمز التحديث: |
20240718 |
| DOI: |
10.1021/acs.jpca.4c02845 |
| PMID: |
38954748 |
| قاعدة البيانات: |
MEDLINE |
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