Rovibrational energy levels of H3+ with energies above the barrier to linearity
Rovibrational energy levels of H3+ with energies above the barrier to linearity
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DOI：
10.1063/1.3167795
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发表时间：
2009-07-14
影响因子：
4.4
通讯作者：
Komasa, Jacek
中科院分区：
文献类型：
--
作者：
Bachorz, Rafal A.;Cencek, Wojciech;Komasa, Jacek
H-3（+）势能面在5900个几何构型上取样，重点是非平衡点和渐近点。除了Born-Oppenheimer能量收敛到优于0.02cm（-1）的精度外，还计算了各几何下的绝热修正和相对论修正.为了解析地表示势能面，通过拟合计算的能量点来确定幂级数的参数。分析了在求解核薛定谔方程时模拟非绝热效应时可能选择的核质量。在10700 - 13700 cm（-1）的光谱窗口内，一组理论预测的振转跃迁与实验数据进行了比较。(C)2009年美国物理学会。[DOI 10.1063/1.3167795]
The H-3(+) potential energy surface is sampled at 5900 geometries with the emphasis on the nonequilibrium and asymptotic points. Apart from the Born-Oppenheimer energy converged to the accuracy better than 0.02 cm(-1), the adiabatic and the leading relativistic corrections are computed at each geometry. To represent analytically the potential energy surface, the parameters of a power series are determined by fitting to the computed energy points. Possible choice of nuclear masses simulating the nonadiabatic effects in solving the nuclear Schrodinger equation is analyzed. A set of theoretically predicted rovibrational transitions is confronted with the experimental data in the 10 700-13 700 cm(-1) window of the spectra. (C) 2009 American Institute of Physics. [DOI: 10.1063/1.3167795]