Ram RS, Dulick M, Guo B, Zhang K, Bernath PF
Department of Chemistry, University of Arizona, Tucson, Arizona, 85721
J Mol Spectrosc. 1997 Jun;183(2):360-73. doi: 10.1006/jmsp.1997.7292.
The infrared emission spectra of NaCl and KCl have been recorded at high resolution with a Fourier transform spectrometer. A total of 929 lines belonging to 8 vibrational bands, 1-0 to 8-7, for Na35 Cl, 252 lines of 1-0, 2-1, and 3-2 bands of Na37 Cl, and 355 lines of 1-0, 2-1, 3-2, and 4-3 bands of K35 Cl have been measured and combined with the existing microwave and millimeter-wave data to obtain a set of refined molecular constants. The data for Na35 Cl and Na37 Cl have also been fitted to determine the Dunham Yij constants and mass-reduced Dunham constants Uij . In one fit all Uij 's were treated as adjustable parameters while in a second fit only Ui 0 's and Ui 1 's were allowed to vary freely with the remaining Uij constants determined by the constraints imposed by the Dunham model. In addition, the internuclear potential energy parameters were determined by fitting the entire NaCl data set to the eigenvalues of the Schrodinger equation containing a parameterized potential energy function.
已使用傅里叶变换光谱仪以高分辨率记录了氯化钠(NaCl)和氯化钾(KCl)的红外发射光谱。总共测量了属于Na³⁵Cl的8个振动带(从1 - 0到8 - 7)的929条谱线、Na³⁷Cl的1 - 0、2 - 1和3 - 2带的252条谱线以及K³⁵Cl的1 - 0、2 - 1、3 - 2和4 - 3带的355条谱线,并将其与现有的微波和毫米波数据相结合,以获得一组精确的分子常数。还对Na³⁵Cl和Na³⁷Cl的数据进行了拟合,以确定邓纳姆(Dunham)Yij常数和质量约化邓纳姆常数Uij。在一次拟合中,所有Uij都被视为可调参数,而在第二次拟合中,仅允许Ui0和Ui1自由变化,其余的Uij常数则由邓纳姆模型施加的约束条件确定。此外,通过将整个NaCl数据集拟合到包含参数化势能函数的薛定谔方程的本征值来确定核间势能参数。