Resonant vibrational and rotation-vibration excitation cross sections for electron-CO scattering are calculated in the 0-10 eV energy range for all 81 vibrational states of CO, assuming that the excitation occur via the 2Π shape resonance. Static exchange plus polarization calculations performed using the R-matrix method are used to estimate resonance positions and widths as functions of internuclear separation. The effects of nuclear motion are considered using a local complex potential model. Good agreement is obtained with available experimental data on excitation from the vibrational ground state. Excitation rates and cross sections are provided as a functions of the initial CO vibrational state for all ground state vibrational levels.
The Hydration Structure of Carbon Monoxide by Ab Initio Methods
一氧化碳（CO）在液态水中的溶剂化作用对于理解其毒理学效应和生物化学作用具有重要意义。本文采用从头算分子动力学（AIMD）和CCSD（T）-F12计算方法，对Straub和Karplus分子力学（MM）模型计算CO（aq）的准确性进行了评估。CCSD（T）-F_（12）CO-H_2 O势能面表明，最稳定的结构对应于与C中心提供氢键的水。MM计算的表面错误地预测O原子是比C原子更强的氢键受体。AIMD模拟表明，CO像疏水溶质一样被溶剂化，与水的氢键非常有限。MM模型倾向于高估氢键的程度和高估C原子的原子半径。水化吉布斯自由能的计算值与实验值（9.3 kJ/mol calc. vs 10.7 kJ/mol实验）。CO（aq）在TIP 3 P模型水中的计算扩散系数为5.19 × 10-5 cm 2/s（计算值），是实验值2.32 x 10-5 cm 2/s的两倍以上
Theory on polarization-averaged core-level molecular-frame photoelectron angular distributions: I. A Full-potential method and its application to dissociating carbon monoxide dication
The ground-state potential and dipole moment of carbon monoxide: contributions from electronic correlation, relativistic effects, QED, adiabatic, and non-adiabatic corrections
Theory on polarization-averaged core-level molecular-frame photoelectron angular distributions: II. Extracting the X-ray induced fragmentation dynamics of carbon monoxide dication from forward and backward intensities
Physics-Guided Concentration Inference from Resistance Transients in a Mixed-Phase SnO-SnO$_2$ Carbon Monoxide Sensor with p-n Switching
Centro de Modelamiento Matemático, Universidad de Chile & IRL 2807 - CNRS（智利大学数学建模中心及CNRS IRL 2807）；Department of Chemical Engineering, Biotechnology and Materials, FCFM, Universidad de Chile（智利大学化学工程、生物技术与材料系）；ANID - Millenium Science Initiative, Millenium Nuclei of Advanced MXenes for Sustainable Applications (AMXSA)（ANID-千年科学计划，可持续应用先进MXenes的千年核）；CSIR-National Physical Laboratory, Dr. K.S. Krishnan Marg, New Delhi, 110012, India（印度国家物理实验室，Dr. K.S. Krishnan Marg，新德里，110012）
