Zavitsas Andreas A
Department of Chemistry and Biochemistry, Long Island University, University Plaza, Brooklyn, New York 11201, USA.
J Chem Phys. 2006 Apr 14;124(14):144318. doi: 10.1063/1.2191040.
The most recently published listings of vibrational term values and corresponding turning points of the potential energy curve of X (1)Sigma(g) (+) K(2) consist of two sets of data: energy levels v(")=0-73 and v(")=74-81. The two sets of data are found to exhibit a discontinuity. This is due to different Dunham coefficients used to produce a listing of turning points for levels v(")=0-73 and for levels v(")=74-81. This work provides an explicit, self-consistent listing of turning points for the entire domain of observed vibrational term values. New values are reported for levels v(")=53-81. This potential yields eigenvalues in excellent agreement with experimental vibrational term values and predicts two more bound levels. A "universal" function proposed in 1991 for predicting potential energy curves yields eigenvalues for levels v(")=0-81 (99.96% of dissociation) that have an average absolute deviation from the experiment of 0.95 cm(-1).
最近公布的X(1)Σ(g)(+)K(2)势能曲线的振动项值及相应转折点列表由两组数据组成：能级v(")=0 - 73和v(")=74 - 81。发现这两组数据存在不连续性。这是由于用于生成能级v(")=0 - 73和v(")=74 - 81转折点列表的邓纳姆系数不同。这项工作给出了整个观测振动项值域内明确、自洽的转折点列表。报告了能级v(")=53 - 81的新值。此势能产生的本征值与实验振动项值高度吻合，并预测出另外两个束缚能级。1991年提出的用于预测势能曲线的“通用”函数给出了能级v(")=0 - 81（解离的99.96%）的本征值，其与实验的平均绝对偏差为0.95 cm(-1)。
