The Floquet states of N(2) (2+) created by the interactions of the six lowest singlet (1 (1)Sigma(g) (+), 1 (1)Delta(g), 2 (1)Sigma(g) (+), 1 (1)Pi(u), 1 (1)Pi(g), and 1 (1)Sigma(u) (-)) states of the dication with intense (0.4 x 10(13) Wcm(2)) radiation have been studied using the recently developed multireference configuration interaction method with single and double excitations (MRCISD)-based approach. The adiabatic Floquet state coinciding near its minimum with the initial X (1)Sigma(g) (+) ground state and asymptotically correlating with A (1)Pi(u) (m = -1), i.e., with one less photon in the dressed state, is expected to be metastable, as is the ground state in the absence of a field, but to support up to the v(max) = 12 quasibound vibrational level in comparison with v(max) = 11 in the parent field-free X (1)Sigma(g) (+) ground state. The tunneling lifetimes of the highest vibrational levels in this adiabatic Floquet state are predicted to be several orders longer than those in the parent field-free state. Analysis of the complete basis set limit extrapolated MRCISD potential energy curve of the field-free X (1)Sigma(g) (+) state of N(2) (2+) calculated in the present work (R(e) = 1.130 A, omega(e) = 2011 cm(-1), omega(e)x(e) = 26.1 cm(-1)) is in good agreement with spectroscopic experimental data. Calculations on the field-free A (1)Pi(u) state (T(e) = 12 106 cm(-1), R(e) = 1.252 A, omega(e) = 1438 cm(-1), omega(e)x(e) = 23.5 cm(-1)) generally support earlier theoretical work and do not support reported experimental values.
Download full-text PDF |
Source |
---|---|
http://dx.doi.org/10.1063/1.2790439 | DOI Listing |
Phys Chem Chem Phys
January 2025
Key Laboratory of Material Chemistry for Energy Conversion and Storage, Ministry of Education, Hubei Key Laboratory of Materials Chemistry and Service Failure, Hubei Key Laboratory of Bioinorganic Chemistry and Materia Medica, Hubei Engineering Research Center for Biomaterials and Medical Protective Materials, School of Chemistry and Chemical Engineering, Huazhong University of Science and Technology, Wuhan 430074, China.
A full-scale structural search was performed using density functional theory calculations and a universal structural prediction evolutionary algorithm. This produced a lowest energy two-dimensional (2D) CoB structure. The CoB-1 global minimum structure has unusual inverse double sandwich features.
View Article and Find Full Text PDFBackground: Running-related overuse injuries are common among recreational runners; however, there is currently little prospective research investigating the role of running characteristics on overuse injury development.
Purpose: To investigate the relationship between running characteristics and lower extremity musculoskeletal injury (MSKI).
Study Design: Cohort study; Level of evidence, 2.
ACS Catal
January 2025
Department of Pure and Applied Chemistry, University of Strathclyde, 295 Cathedral Street, Glasgow G1 1XL, United Kingdom.
An aryl radical assay is used to provide information about the formation of aryl radicals from aryl halides in coupling reactions to arenes in the presence of palladium sources and under LED irradiation (λ = 456 nm). The assay uses 2-halo--xylenes as substrates. Aryl radical formation is indicated both by a defined product composition and by signature deuterium isotope effects.
View Article and Find Full Text PDFFront Oncol
January 2025
Lung Cancer Center, West China Hospital, Sichuan University, Chengdu, Sichuan, China.
Background: The carcinogenesis mechanism of early-stage lung cancer (ESLC) remains unclear. Microbial dysbiosis is closely related to tumor development. This study aimed to analyze the relationship between microbiota dysbiosis in ESLC.
View Article and Find Full Text PDFQuant Imaging Med Surg
January 2025
Department of Imaging and Interventional Radiology, Prince of Wales Hospital, The Chinese University of Hong Kong, Hong Kong, China.
Fatty acid can potentially serve as biomarker for evaluating metabolic disorder and inflammation condition, and quantifying the double bonds is the key for revealing fatty acid information. This study presents an assessment of a deep learning approach utilizing deep image prior (DIP) for the quantification of double bonds and methylene-interrupted double bonds of triglyceride derived from chemical-shift encoded multi-echo gradient echo images, all achieved without the necessity for network training. The methodology implemented a cost function grounded in signal constraints to continually refine the neural network's parameters on a single slice of images through iterative processes.
View Article and Find Full Text PDFEnter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!