采用研究双原子分子离子XY+的能量自洽法(energy-consistent method for ion XY+,ECMI)研究了双原子分子负离子CP-基态X2Σ+的势能行为,得到了负离子CP-基态X2Σ+的解析势能函数ECMI势,并将这个ECMI势、中性双原子分子的势能函数如Mors...采用研究双原子分子离子XY+的能量自洽法(energy-consistent method for ion XY+,ECMI)研究了双原子分子负离子CP-基态X2Σ+的势能行为,得到了负离子CP-基态X2Σ+的解析势能函数ECMI势,并将这个ECMI势、中性双原子分子的势能函数如Morse势、Huxley-Murrell-Sorbie(HMS)势直接用于研究CP-基态X2Σ+势能行为得到的结果与基于实验的Rydberg-Klein-Ress(RKR)数据进行了比较.结果表明,CP-基态X2Σ+的势能函数ECMI势与RKR数据符合得很好,明显优于中性双原子分子势能函数Morse势和HMS势在该分子离子电子态的表现,并且ECMI势还给出了对原子分子碰撞研究非常重要的正确离解极限和全程势能数据.展开更多
The Doppler-limited absorption spectrum of 16O2^＋ cation was observed in the region of 11385-12100 cm^-1 by optical heterodyne velocity modulation absorption spectroscopy （OH-VMS）. The transitions were assigned to ...The Doppler-limited absorption spectrum of 16O2^＋ cation was observed in the region of 11385-12100 cm^-1 by optical heterodyne velocity modulation absorption spectroscopy （OH-VMS）. The transitions were assigned to the （2, 19）, （3, 20）, and （5, 21） bands in the second negative system （A^2∏u-X^2∏g）. All the available lines measured using OH-VMS were global fitted in a nonlinear least-squares fitting procedure, and precise molecular constants （Bv, Av, Dv, pv, qv, γv） were obtained for the involved levels.展开更多
Three high-acidity crudes, Dar, SZ36-1, and QHD326, were separated through distillation into several fractions, including diesel distillates, and VGOs. Samples were characterized by negative-ion ESI FT-ICR MS. The O2 ...Three high-acidity crudes, Dar, SZ36-1, and QHD326, were separated through distillation into several fractions, including diesel distillates, and VGOs. Samples were characterized by negative-ion ESI FT-ICR MS. The O2 class species （petroleum carboxylic acids）, which have a close relationship with corrosion of equipment caused by high-acidity crudes, were put in the focus of attention and were discussed in this paper. Monocyclic, bicyclic, and tricyclic naphthenic acids are the main types of petroleum carboxylic acids in naphthenic-base crudes （SZ36-1 and QHD326）. But the main types of petroleum carboxylic acids in paraffinic-base crude （Dar） are aliphatic acids and monocyclic naphthenic acids. The O2 class species in SZ36-1 and QHD326 are distributed in a wider range and have bigger DBE value （double-bond equivalence value） and carbon number than Dar. Bicyclic naphthenic acids have the highest proportion among petroleum carboxylie acids in diesel distillates, but monocyclic and tricyclic naphthenic acids also occupy a high proportion. Particularly, aliphatic acids in the diesel distillate of Dar still have high proportion among petroleum carboxylic acids. The distribution of petroleum carboxylic acids in VGO is basically identical. The bicyclic naphthenic acids assume the first place （about 25 m%）, while the monocyclic and tricyclic naphthenic acids take the next place. The comparison of petroleum carboxylic acids in diesel distillates and VGOs has revealed that the molecules of carboxylic acids in VGOs are not only bigger but also more complicated.展开更多
文摘采用研究双原子分子离子XY+的能量自洽法(energy-consistent method for ion XY+,ECMI)研究了双原子分子负离子CP-基态X2Σ+的势能行为,得到了负离子CP-基态X2Σ+的解析势能函数ECMI势,并将这个ECMI势、中性双原子分子的势能函数如Morse势、Huxley-Murrell-Sorbie(HMS)势直接用于研究CP-基态X2Σ+势能行为得到的结果与基于实验的Rydberg-Klein-Ress(RKR)数据进行了比较.结果表明,CP-基态X2Σ+的势能函数ECMI势与RKR数据符合得很好,明显优于中性双原子分子势能函数Morse势和HMS势在该分子离子电子态的表现,并且ECMI势还给出了对原子分子碰撞研究非常重要的正确离解极限和全程势能数据.
基金ACKNOWLEDGMENTS This work was supported Science Foundation of China by the National Natural （No.11004062）.
文摘The Doppler-limited absorption spectrum of 16O2^＋ cation was observed in the region of 11385-12100 cm^-1 by optical heterodyne velocity modulation absorption spectroscopy （OH-VMS）. The transitions were assigned to the （2, 19）, （3, 20）, and （5, 21） bands in the second negative system （A^2∏u-X^2∏g）. All the available lines measured using OH-VMS were global fitted in a nonlinear least-squares fitting procedure, and precise molecular constants （Bv, Av, Dv, pv, qv, γv） were obtained for the involved levels.
文摘Three high-acidity crudes, Dar, SZ36-1, and QHD326, were separated through distillation into several fractions, including diesel distillates, and VGOs. Samples were characterized by negative-ion ESI FT-ICR MS. The O2 class species （petroleum carboxylic acids）, which have a close relationship with corrosion of equipment caused by high-acidity crudes, were put in the focus of attention and were discussed in this paper. Monocyclic, bicyclic, and tricyclic naphthenic acids are the main types of petroleum carboxylic acids in naphthenic-base crudes （SZ36-1 and QHD326）. But the main types of petroleum carboxylic acids in paraffinic-base crude （Dar） are aliphatic acids and monocyclic naphthenic acids. The O2 class species in SZ36-1 and QHD326 are distributed in a wider range and have bigger DBE value （double-bond equivalence value） and carbon number than Dar. Bicyclic naphthenic acids have the highest proportion among petroleum carboxylie acids in diesel distillates, but monocyclic and tricyclic naphthenic acids also occupy a high proportion. Particularly, aliphatic acids in the diesel distillate of Dar still have high proportion among petroleum carboxylic acids. The distribution of petroleum carboxylic acids in VGO is basically identical. The bicyclic naphthenic acids assume the first place （about 25 m%）, while the monocyclic and tricyclic naphthenic acids take the next place. The comparison of petroleum carboxylic acids in diesel distillates and VGOs has revealed that the molecules of carboxylic acids in VGOs are not only bigger but also more complicated.
