Solving the non-Born-Oppenheimer Schrodinger equation for hydrogen molecular ion with the free complement method II: Highly-accurate electronic, vibrational, and rotational excited states
Solving the non-Born-Oppenheimer Schrodinger equation for hydrogen molecular ion with the free complement method II: Highly-accurate electronic, vibrational, and rotational excited states
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用自由补体法求解氢分子离子的非玻恩-奥本海默薛定谔方程II：高精度电子、振动和旋转激发态
DOI：
10.1088/0004-637x/770/2/144
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发表时间：
2013
期刊：
影响因子：
--
通讯作者：
and H. Nakatsuji
中科院分区：
文献类型：
--
作者：
H. Nakashima;Y. Hijikata;and H. Nakatsuji
地面和电子的高精度波函数（1 s σ g和3d σ g），振动（对于1 s σ g，v= 0-15;对于3d σ g，v= 0-8）;（L= 0-6：1 S，3 P，1 D，3 F，1 G，3 H，和1 I）氢分子离子的激发态是通过使用自由补（FC）方法求解非Born-Oppenheimer（non-BO）薛定谔方程得到的。属于电子激发态3d σ g的电子振动态嵌入在解离的连续谱H（1 s）+ H+中。然而，它们以物理束缚态的形式存在，与连续统的耦合可以忽略不计。利用复标度哈密顿量分析了所得到的本征态的束缚和共振性质，发现在这两个电子态之间出现了一个新的共振态.数值计算表明，FC方法是研究非BO量子效应的可靠理论工具，可用于氢相关空间化学和低温物理的各种研究。
Highly accurate wave functions of the ground and electronic (1s σ g and 3d σ g), vibrational (v= 0–15 for 1s σ g and v= 0–8 for 3d σ g), and rotational (L= 0–6: 1 S, 3 P, 1 D, 3 F, 1 G, 3 H, and 1 I) excited states of the hydrogen molecular ion were obtained by solving the non-Born–Oppenheimer (non-BO) Schrödinger equation using the free complement (FC) method. The vibronic states belonging to the electronic excited state 3d σ g are embedded in the continuum of the dissociation, H (1s)+ H+. Nevertheless, they exist as physical bound states that have negligible coupling with the continuum. The complex scaled Hamiltonian was employed to analyze the bound and/or resonance natures of the obtained eigenstates, and a new resonance state appeared between the above two electronic states. We numerically proved that the FC method is a reliable theoretical tool for investigating non-BO quantum effects, and it should be available for various studies of hydrogen-related space chemistry and low-temperature physics.