The molecule with Th symmetry is rare. Two C60-1ike molecules C48N12 and C48B12 with rare Th symmetry have been reported here, which is an approach to seek for the molecule with rare Th symmetry. Their structural, ele...The molecule with Th symmetry is rare. Two C60-1ike molecules C48N12 and C48B12 with rare Th symmetry have been reported here, which is an approach to seek for the molecule with rare Th symmetry. Their structural, electronic, vibrational, NMR, and thermodynamic properties have been calculated at the B3LYP/6-31G（d） level of theory. Vibrational modes have been assigned according to their symmetry. They all have 73 independent vibrational modes： 22 IR-active modes with Tu symmetry and 37 Raman-active modes with Ag, Eg and Tg symmetry, respectively. The heats of formation have been calculated using isodesmic reactions, and the values of C48N12 and C48B12 are 3812.0 and 3423.8 kJ mo1-1, respectively. According to the estimated band gaps for their fcc solid, they are all semiconducting materials, like C60, especially C48B12-based fcc solid.展开更多
The calculation of viewing and solar geometry angles is a critical first step in retrieving atmospheric and surface variables from geostationary satellite observations.Whereas the viewing angles for geostationary sate...The calculation of viewing and solar geometry angles is a critical first step in retrieving atmospheric and surface variables from geostationary satellite observations.Whereas the viewing angles for geostationary satellites are not timevarying,a primary source of inaccuracy in solar positioning is the use of a single timestamp.Since pixel scanning times can differ significantly across the field-of-view disk(e.g.,by approximately 13 min for Fengyun-4B),this practice leads to errors of up to±2°in solar zenith angle,which translates to±50 W m^(−2) in extraterrestrial irradiance;the errors in solar azimuth angle can exceed±100°.Beyond scanning time,this work also quantifies the impact of other inputs—including altitude,surface pressure,air temperature,difference between Terrestrial Time and Universal Time,and atmospheric refraction—on the resulting angles.A comparison of our precise calculations with the official National Satellite Meteorological Center L1_GEO product shows an accuracy within 0.1°,confirming its utility for most retrieval tasks.To facilitate higher precision when required,this work releases the corresponding satellite and solar positioning codes in both R and Python.展开更多
基金supported by the Natural Science Foundation of Shandong Province (No. ZR2011BM022)
文摘The molecule with Th symmetry is rare. Two C60-1ike molecules C48N12 and C48B12 with rare Th symmetry have been reported here, which is an approach to seek for the molecule with rare Th symmetry. Their structural, electronic, vibrational, NMR, and thermodynamic properties have been calculated at the B3LYP/6-31G（d） level of theory. Vibrational modes have been assigned according to their symmetry. They all have 73 independent vibrational modes： 22 IR-active modes with Tu symmetry and 37 Raman-active modes with Ag, Eg and Tg symmetry, respectively. The heats of formation have been calculated using isodesmic reactions, and the values of C48N12 and C48B12 are 3812.0 and 3423.8 kJ mo1-1, respectively. According to the estimated band gaps for their fcc solid, they are all semiconducting materials, like C60, especially C48B12-based fcc solid.
基金supported by the National Natural Science Foundation of China(Grant No.42375192).
文摘The calculation of viewing and solar geometry angles is a critical first step in retrieving atmospheric and surface variables from geostationary satellite observations.Whereas the viewing angles for geostationary satellites are not timevarying,a primary source of inaccuracy in solar positioning is the use of a single timestamp.Since pixel scanning times can differ significantly across the field-of-view disk(e.g.,by approximately 13 min for Fengyun-4B),this practice leads to errors of up to±2°in solar zenith angle,which translates to±50 W m^(−2) in extraterrestrial irradiance;the errors in solar azimuth angle can exceed±100°.Beyond scanning time,this work also quantifies the impact of other inputs—including altitude,surface pressure,air temperature,difference between Terrestrial Time and Universal Time,and atmospheric refraction—on the resulting angles.A comparison of our precise calculations with the official National Satellite Meteorological Center L1_GEO product shows an accuracy within 0.1°,confirming its utility for most retrieval tasks.To facilitate higher precision when required,this work releases the corresponding satellite and solar positioning codes in both R and Python.
