Theoretical study of the dissociation energy and the red and violet band sys:erns of CN
Theoretical study of the dissociation energy and the red and violet band sys:erns of CN
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Charles;-W.;Bauschlicher;Stephen;-R.
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作者：
Charles;-W.;Bauschlicher;Stephen;-R.
CN的离解能为7.65 ± 0.06eV。这相当于AH/（CN）=105.3=I= 1.5千卡/摩尔，与Engleman和Rouse（1975）的结果非常一致，但比Colket（1984）从激波管研究中推导出的最新值高得多。上述结果不仅是在一个很大的高斯基组上进行的广泛的从头算MRC计算得到的，而且也是通过对NO，C_2a：ldN_2的计算结果与实验结果的比较，由直接计算值外推得到的.作为我们的方法的附加校准，我们使用实验电子亲和势[ata]从CN-的相应值计算CN的Do值。计算了紫（B_2 E + --X_C_2）体系v' = 0能级的寿命为B_（1）= 62.4ns，与实验和前人的计算结果符合得很好。红色（A_2F_1-，X_2]C ~+）体系的寿命随v的增大而减小，这与最近的实验结果一致
The dissociation energy (Do) of CN is determined to be 7.65+0.06 eV. This corresponds to AH/(CN)=105.3=I=I.5 kcal/mo e, in excellent agreement with Engleman and Rouse (1975), but considerably h, rger than the recent value deduced from shock-tube studies by Colket (1984). The above result is obtained not only from extensive ab initio MRC] calculations u, ing a very large Gaussian basis set, but also from extrapolation of the directly coI_puted value by comparison of computed and experimental results for NO, C2 a:ld N2. As an additional calibration of our methods, we compute the Do value for CN from the corresponding value for CN-using the experimental electron affinity ,]ata. The lifetime of the v' = 0 level of the violet (B2E + --' X_C÷) system has b_,en computed to be 62.4 ns, in good agreement with both experiment and previots calculations. Lifetimes for the red (A2FI ---, X2]C +) system decrease with increa,'ing v', which is consistent both with recent experiment