Extensive ab initio study of the electronic states of SCl including spin-orbit coupling.

J Chem Phys

Institute for Theoretical Chemistry, Department of Chemistry and Biochemistry, The University of Texas at Austin, Austin, Texas 78712-0156, USA.

Published: November 2005

The effect of different basis sets for calculation of the spectroscopic constants of the ground state of sulfur monochloride (SCl) was analyzed using scalar relativistic multireference configuration interaction with single and double excitations plus Davidson correction. Then the generally contracted all-electronic correlation-consistent polarized valence quintuple zeta basis sets were selected to compute the electronic states of SCl including 12 valence and 9 Rydberg lambda-S states. The spin-orbit coupling effect was calculated via the state interaction approach with the full Breit-Pauli Hamiltonian. This effect splits these lambda-S states into 42 omega states. Potential-energy curves of all these states are plotted with the help of the avoided crossing rule between the electronic states of the same symmetry. The structural properties of these states are analyzed. Spectroscopic constants of bound excited states that have never been observed in experiment are obtained. The transition dipole moments and the Franck-Condon factors of several transitions from low-lying bound excited states to the ground state were also calculated.

Download full-text PDF

Source
http://dx.doi.org/10.1063/1.2107587DOI Listing

Publication Analysis

Top Keywords

electronic states
12
states
10
states scl
8
scl including
8
spin-orbit coupling
8
basis sets
8
spectroscopic constants
8
ground state
8
lambda-s states
8
bound excited
8

Similar Publications

The literature on health care disparities among U.S. minority men remains limited, and post-pandemic changes in the health care delivery system may uniquely affect this population.

View Article and Find Full Text PDF

Externalizing traits and behaviors are broadly defined by impairments in self-regulation and impulse control that typically begin in childhood and adolescence. Externalizing behaviors, traits, and symptoms span a range of traditional psychiatric diagnostic categories. In this study, we sought to generate an algorithm that could reliably identify transdiagnostic childhood-onset externalizing cases and controls within a university hospital electronic health record (EHR) database.

View Article and Find Full Text PDF

Dynamic Redox Induced Localized Charge Accumulation Accelerating Proton Exchange Membrane Electrolysis.

Adv Mater

January 2025

Center for Renewable Energy and Storage Technologies (CREST), Physical Science and Engineering Division, King Abdullah University of Science and Technology (KAUST), Thuwal, 23955-6900, Kingdom of Saudi Arabia.

The sluggish anodic oxygen evolution reaction (OER) in proton exchange membrane (PEM) electrolysis necessitates applied bias to facilitate electron transfer as well as bond cleavage and formation. Traditional electrocatalysis focuses on analyzing the effects of electron transfer, while the role of charge accumulation induced by the applied overpotential has not been thoroughly investigated. To explore the influence mechanism of bias-driven charge accumulation, capacitive Mn is incorporated into IrO to regulate the local electronic structure and the adsorption behavior.

View Article and Find Full Text PDF

An Optoelectronic Sensing Real-Time Glucose Detection Film Using Photonic Crystal Enhanced Rare Earth Fluorescence and Additive Manufacturing.

Small

January 2025

State Key Laboratory of Electromechanical Integrated Manufacturing of High-performance Electronic Equipment, School of Mechano-Electronic Engineering, School of Life Science and Technology, Xidian University, Xi'an, Shaanxi, 710071, China.

In this research, a novel detection method employing rare-earth upconversion nanoparticle (UCNP) as the core, coated with MnO nanosheets is designed, which formed a color and fluorescence dual-responsive UCNP composite material, MnO-modified NaYF:Yb,Tm@NaYF. By enabling both colorimetric and fluorescence methods simultaneously, this composite material allows for the detection of glucose concentration under different conditions, while exhibiting strong resistance to environmental interference, chemical stability, and accuracy. To further enhance the sensitivity of the detection method, a photonic crystals (PCs)-PDMS array where polymethyl methacrylate PCs are deposited onto a substrate composed of PDMS-glass slice with hydrophobic surfaces is developed.

View Article and Find Full Text PDF

Multimodal sleep staging network based on obstructive sleep apnea.

Front Comput Neurosci

December 2024

School of Electrical and Electronic Engineering, Chongqing University of Technology, Chongqing, China.

Background: Automatic sleep staging is essential for assessing sleep quality and diagnosing sleep disorders. While previous research has achieved high classification performance, most current sleep staging networks have only been validated in healthy populations, ignoring the impact of Obstructive Sleep Apnea (OSA) on sleep stage classification. In addition, it remains challenging to effectively improve the fine-grained detection of polysomnography (PSG) and capture multi-scale transitions between sleep stages.

View Article and Find Full Text PDF

Want 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!