采用双原子分子离子XY^+的能量自洽法(Energy-consistent-method for ion XY^+,ECMI)研究了氢化氙离子XeH^+基态X^1∑^+的解析势能函数,并与解析形式的Morse势和Huxley-Murrell-Sorbie(HMS)势、耦合电子对方法(coupled electron pair ap...采用双原子分子离子XY^+的能量自洽法(Energy-consistent-method for ion XY^+,ECMI)研究了氢化氙离子XeH^+基态X^1∑^+的解析势能函数,并与解析形式的Morse势和Huxley-Murrell-Sorbie(HMS)势、耦合电子对方法(coupled electron pair approximation method,CEPA)的结果和基于实验的Rydberg-Klein-Ress(RKR)数据进行了比较.结果表明,由ECMI方法得到的解析势能函数ECMI势明显优于Morse势和HMS势,与理论方法的结果和RKR数据符合得很好,并能得到CEPA和RKR方法缺乏的离解区和渐近区的势能数据以及正确的离解极限,而正确的全程势能数据对研究各种散射问题都是非常必要的.展开更多
1.27μm波段的氧分子近红外气辉是火星大气最重要的气辉辐射之一,该气辉高光谱分辨辐射传输模型的建立对于研制火星探测载荷,反演火星大气的风场温度场与臭氧浓度,以及研究火星空间物理,有重要的科学价值与工程意义.在研究火星大气O_(2)...1.27μm波段的氧分子近红外气辉是火星大气最重要的气辉辐射之一,该气辉高光谱分辨辐射传输模型的建立对于研制火星探测载荷,反演火星大气的风场温度场与臭氧浓度,以及研究火星空间物理,有重要的科学价值与工程意义.在研究火星大气O_(2)(a^(1)Δ_(g))气辉光化学反应模型的基础上,提出了O_(2)(a^(1)Δ_(g))气辉体辐射率的计算方法,并建立了火星大气气辉辐射传输理论;通过与用于研究火星大气特征的光谱学探测仪(Spectroscopy Spectrograph for the Investigation of Characteristics of the Atmosphere of Mars,SPICAM)的实测数据进行对比,验证了所建立的火星O_(2)(a^(1)Δ_(g))气辉高光谱分辨辐射传输模型的准确性;针对火星与地球大气的O_(2)(a^(1)Δ_(g))气辉,在体辐射率、自吸收效应,以及临边辐射光谱特性三个方面进行了系统深入的比较,对比结果表明,火星大气由于密度低、氧气丰度小,其自吸收效应可以忽略不计,但其O_(2)(a^(1)Δ_(g))气辉辐射强度与地球大气相当,可以用于火星大气的风场温度场与臭氧浓度的探测与反演.展开更多
The geometries, vibrational frequencies and bind energies are reported for the ground states of CaC 2H + 2, CaC 2D + 2 and CaC 2H + 4. CaC 2H + 2 and CaC 2H + 4 equilibrium geometries have C 2v symmetry with the metal...The geometries, vibrational frequencies and bind energies are reported for the ground states of CaC 2H + 2, CaC 2D + 2 and CaC 2H + 4. CaC 2H + 2 and CaC 2H + 4 equilibrium geometries have C 2v symmetry with the metal ion lying in the perpendicular bisector of the C-C bond. The ground state in both CaC 2H + 2 and CaC 2H + 4 molecules ia a 2A 1 state and the binding in the ground state is mainly electrostatic. For both CaC 2H + 2 and CaC 2H + 4 the ligand is only slightly distorted from its free ligand structure, the C-C distance has hardly increased and there is only a very small bending of the H atom away from the Ca atom. This is consistent with the electrostatic nature of the bonding. Two different approaches-Hartree-Fock(HF) and density functional theory methods(DFT)-are used and basis sets here used is 6-311+G(3df,2p). The DFT results are in good agreement with experiments, namely, DFT methods provide the benefits that some more expensive ab initio methods can do, but at essentially HF cost. So it is important to include electron correlation for accurate results in this study.展开更多
文摘采用双原子分子离子XY^+的能量自洽法(Energy-consistent-method for ion XY^+,ECMI)研究了氢化氙离子XeH^+基态X^1∑^+的解析势能函数,并与解析形式的Morse势和Huxley-Murrell-Sorbie(HMS)势、耦合电子对方法(coupled electron pair approximation method,CEPA)的结果和基于实验的Rydberg-Klein-Ress(RKR)数据进行了比较.结果表明,由ECMI方法得到的解析势能函数ECMI势明显优于Morse势和HMS势,与理论方法的结果和RKR数据符合得很好,并能得到CEPA和RKR方法缺乏的离解区和渐近区的势能数据以及正确的离解极限,而正确的全程势能数据对研究各种散射问题都是非常必要的.
文摘1.27μm波段的氧分子近红外气辉是火星大气最重要的气辉辐射之一,该气辉高光谱分辨辐射传输模型的建立对于研制火星探测载荷,反演火星大气的风场温度场与臭氧浓度,以及研究火星空间物理,有重要的科学价值与工程意义.在研究火星大气O_(2)(a^(1)Δ_(g))气辉光化学反应模型的基础上,提出了O_(2)(a^(1)Δ_(g))气辉体辐射率的计算方法,并建立了火星大气气辉辐射传输理论;通过与用于研究火星大气特征的光谱学探测仪(Spectroscopy Spectrograph for the Investigation of Characteristics of the Atmosphere of Mars,SPICAM)的实测数据进行对比,验证了所建立的火星O_(2)(a^(1)Δ_(g))气辉高光谱分辨辐射传输模型的准确性;针对火星与地球大气的O_(2)(a^(1)Δ_(g))气辉,在体辐射率、自吸收效应,以及临边辐射光谱特性三个方面进行了系统深入的比较,对比结果表明,火星大气由于密度低、氧气丰度小,其自吸收效应可以忽略不计,但其O_(2)(a^(1)Δ_(g))气辉辐射强度与地球大气相当,可以用于火星大气的风场温度场与臭氧浓度的探测与反演.
文摘The geometries, vibrational frequencies and bind energies are reported for the ground states of CaC 2H + 2, CaC 2D + 2 and CaC 2H + 4. CaC 2H + 2 and CaC 2H + 4 equilibrium geometries have C 2v symmetry with the metal ion lying in the perpendicular bisector of the C-C bond. The ground state in both CaC 2H + 2 and CaC 2H + 4 molecules ia a 2A 1 state and the binding in the ground state is mainly electrostatic. For both CaC 2H + 2 and CaC 2H + 4 the ligand is only slightly distorted from its free ligand structure, the C-C distance has hardly increased and there is only a very small bending of the H atom away from the Ca atom. This is consistent with the electrostatic nature of the bonding. Two different approaches-Hartree-Fock(HF) and density functional theory methods(DFT)-are used and basis sets here used is 6-311+G(3df,2p). The DFT results are in good agreement with experiments, namely, DFT methods provide the benefits that some more expensive ab initio methods can do, but at essentially HF cost. So it is important to include electron correlation for accurate results in this study.
