The optical spectrum of diatomic OsSi has been investigated for the first time, with transitions observed in the range from 15 212 to 18 634 cm(-1) (657-536 nm). Two electronic band systems have been identified along with a number of unclassified bands. Nine bands have been investigated at rotational resolution, allowing the ground state to be identified as X(3)Σ0(+) (-), arising from the 1σ(2)1π(4)2σ(2)3σ(2)1δ(2) configuration. The ground X(3)Σ0(+) (-) state is characterized by re = 2.1207(27) Å and ΔG1/2″ = 516.315(4) cm(-1) for the most abundant isotopologue, (192)Os(28)Si (38.63%). The A1 excited electronic state, which is thought to be primarily (3)Π1 in character, is characterized by T0 = 15 727.7(7) cm(-1), ωe = 397.0(7) cm(-1), and re = 2.236(16) Å for (192)Os(28)Si. The B1 excited electronic state is characterized by T0 = 18 468.71 cm(-1), ΔG1/2 = 324.1 cm(-1), and re = 2.1987(20) Å for (192)Os(28)Si and is thought to be primarily (1)Π1 in character. These results are placed in context through a comparison to other transition metal carbides and silicides.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1063/1.4929483 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
At least four groups of kratom consumers in the United States: latent-class analysis of motivations for kratom use.
Am J Drug Alcohol Abuse
January 2025
Department of Psychiatry and Behavioral Sciences, Johns Hopkins University School of Medicine, Baltimore, MD, USA.
Kratom is a plant with alkaloids acting at opioid, serotonergic, adrenergic, and other receptors. Consumers report numerous use motivations. To distinguish subgroups of kratom consumers by kratom-use motivations using latent-class analysis.
View Article and Find Full Text PDFReliable Diradical Characterization via Precise Singlet-Triplet Gap Calculations: Application to Thiele, Chichibabin, and Müller Analogous Diradicals.
J Chem Theory Comput
January 2025
Department of Chemistry and Biochemistry, The University of Arizona, Tucson, Arizona 85721-0041, United States.
Accurately calculating the diradical character () of molecular systems remains a significant challenge due to the scarcity of experimental data and the inherent multireference nature of the electronic structure. In this study, various quantum mechanical approaches, including broken symmetry density functional theory (BS-DFT), spin-flip time-dependent density functional theory (SF-TDDFT), mixed-reference spin-flip time-dependent density functional theory (MRSF-TDDFT), complete active space self-consistent field (CASSCF), complete active space second-order perturbation theory (CASPT2), and multiconfigurational pair-density functional theory (MCPDFT), are employed to compute the singlet-triplet energy gaps () and values in Thiele, Chichibabin, and Müller analogous diradicals. By systematically comparing the results from these computational methods, we identify optimally tuned long-range corrected functional CAM-B3LYP in the BS-DFT framework as a most efficient method for accurately and affordably predicting both and values.
View Article and Find Full Text PDFDesign of a light and Ca switchable organic-peptide hybrid.
Proc Natl Acad Sci U S A
February 2025
SKKU Advanced Institute of Nanotechnology (SAINT), Sungkyunkwan University, Suwon 16419, Republic of Korea.
The design of organic-peptide hybrids has the potential to combine our vast knowledge of protein design with small molecule engineering to create hybrid structures with complex functions. Here, we describe the computational design of a photoswitchable Ca-binding organic-peptide hybrid. The designed molecule, designated Ca-binding switch (CaBS), combines an EF-hand motif from classical Ca-binding proteins such as calmodulin with a photoswitchable group that can be reversibly isomerized between a spiropyran (SP) and merocyanine (MC) state in response to different wavelengths of light.
View Article and Find Full Text PDFModelling epidemiological dynamics with pseudo-recovery via fractional-order derivative operator and optimal control measures.
PLoS One
January 2025
Department of Pure and Applied Mathematics, Ladoke Akintola University of Technology, Ogbomoso, Nigeria.
In this study, a new deterministic mathematical model based on fractional-order derivative operator that describes the pseudo-recovery dynamics of an epidemiological process is developed. Fractional-order derivative of Caputo type is used to examine the effect of memory in the spread process of infectious diseases with pseudo-recovery. The well-posedness of the model is qualitatively investigated through Banach fixed point theory technique.
View Article and Find Full Text PDFRussia is a country with a high incidence of tick-borne encephalitis (TBE). In northwestern regions of Russia, 110 TBE cases were registered in 2021. The largest numbers of TBE cases were registered in the Arkhangelsk region and St.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!