Context: Accurate functions to analytically represent the potential energy interactions of CO diatomic system in , , and electronic states are proposed. The new functions depend upon only four parameters directly obtained from experimental data, without any fitting procedure. These functions have been developed from the modified generalized potential proposed by Araújo and Ballester. The function for the electronic state represents a significant improvement to the previously proposed model. To quantify the accuracy of the potential energy functions, the Lippincont test is used. The novel potential was also compared with the classical Morse potential and with the recently proposed Improved Generalized Pöschl-Teller potential. Furthermore, the main spectroscopic constants and vibrational energy levels are calculated and compared for all potentials. The present results agree excellently with the experiment Rydberg-Klein-Rees (RKR) potentials.
Methods: The rovibrational energy levels of the proposed diatomic potentials were asserted by solving radial the Schrödinger equation of the nuclear motion with the aid of the LEVEL program.
Download full-text PDF |
Source |
---|---|
http://dx.doi.org/10.1007/s00894-024-06131-8 | DOI Listing |
J Mol Model
January 2025
Hubei Key Laboratory·for High-Efficiency-Utilization of Solar Energy and Operation, Control of Energy-Storage System, Hubei-University of Technology, Wuhan, 430068, China.
Context: Ionization and adsorption in gas discharge are similar to electrophilic and nucleophilic reactions. The molecular descriptors characterizing reactions such as electrostatic potential descriptors are useful in predicting the electrical strength of environmentally friendly gases. In this study, descriptors of 73 molecules are employed for correlation analysis with electrical strength.
View Article and Find Full Text PDFJ Mammary Gland Biol Neoplasia
January 2025
Department of Histology and Embryology, Faculty of Medicine, Masaryk University, Brno, Czech Republic.
Fluorescent biosensors offer a powerful tool for tracking and quantifying protein activity in living systems with high temporospatial resolution. However, the expression of genetically encoded fluorescent proteins can interfere with endogenous signaling pathways, potentially leading to developmental and physiological abnormalities. The EKAREV-NLS mouse model, which carries a FRET-based biosensor for monitoring extracellular signal-regulated kinase (ERK) activity, has been widely utilized both in vivo and in vitro across various cell types and organs.
View Article and Find Full Text PDFLangmuir
January 2025
Hubei Key Laboratory of Oil and Gas Exploration and Development Theory and Technology (China University of Geosciences), Wuhan 430074, China.
The strong solid-liquid interaction leads to the complicated occurrence characteristics of shale oil. However, the solid-liquid interface interaction and its controls of the occurrence state of shale oil are poorly understood on the molecular scale. In this work, the adsorption behavior and occurrence state of shale oil in pores of organic/inorganic matter under reservoir conditions were investigated by using grand canonical Monte Carlo (GCMC) and molecular dynamics (MD) simulations.
View Article and Find Full Text PDFACS Nano
January 2025
School of Science and Engineering, The Chinese University of Hong Kong, Shenzhen 518000, China.
Electrochemical nitrate reduction (NORR) to ammonia presents a promising alternative strategy to the traditional Haber-Bosch process. However, the competitive hydrogen evolution reaction (HER) reduces the Faradaic efficiency toward ammonia, while the oxygen evolution reaction (OER) increases the energy consumption. This study designs IrCu alloy nanoparticles as a bifunctional catalyst to achieve efficient NORR and OER while suppressing the unwanted HER.
View Article and Find Full Text PDFAngew Chem Int Ed Engl
January 2025
Chinese Academy of Sciences Dalian Institute of Chemical Physics, State Key Laboratory of Catalysis, 457 Zhongshan Road, 116023, Dalian, CHINA.
The reduction of CO2 to CO provides a promising approach to the production of valuable chemicals through CO2 utilization. However, challenges persist with the rapid deactivation and insufficient activity of catalysts. Herein, we developed a soft-hard dual-template method to synthesize layered MoS2 using inexpensive and scalable templates, enabling facile regulation of sulfur vacancies by controlling the number of layers.
View Article and Find Full Text PDFEnter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!