The geometries of the non-linear triatomic molecules such as OH2, CH2 and NH2+ have been calculated by use of the basis sets STO-3G,4-31G and 9.5/3.1. The calculated bond distances are in reasonable agreement with exp...The geometries of the non-linear triatomic molecules such as OH2, CH2 and NH2+ have been calculated by use of the basis sets STO-3G,4-31G and 9.5/3.1. The calculated bond distances are in reasonable agreement with experimental results, having a maximum absolute error of 0.033A, corresponding to a percentage error of 3.8%. On the other hand, the calculated展开更多
It is of fundamental importance to determine the normal frequencies of molecules in the research of atmospheric molecular spectroscopy. The normal frequencies are usually determined by laboratory measurement, while in...It is of fundamental importance to determine the normal frequencies of molecules in the research of atmospheric molecular spectroscopy. The normal frequencies are usually determined by laboratory measurement, while in this paper the force展开更多
文摘The geometries of the non-linear triatomic molecules such as OH2, CH2 and NH2+ have been calculated by use of the basis sets STO-3G,4-31G and 9.5/3.1. The calculated bond distances are in reasonable agreement with experimental results, having a maximum absolute error of 0.033A, corresponding to a percentage error of 3.8%. On the other hand, the calculated
文摘It is of fundamental importance to determine the normal frequencies of molecules in the research of atmospheric molecular spectroscopy. The normal frequencies are usually determined by laboratory measurement, while in this paper the force