N2同位素分子X1∑g+态的光谱常数与分子常数
邢伟;刘慧;牛相宏;施德恒
【期刊名称】《原子与分子物理学报》 【年(卷),期】2011(028)004
【摘要】The potential energy curve (PEC) of N2(X1Σg+) molecule has been studied using MRCI approach in conjunction with the aug-cc-pcV5Z basis set for internuclear separations from 0. 04 to 0. 54 nm. The spectroscopic parameters of three isotopologues (14N2, 14N15N and 15N2) have been determined. These parameters are compared in detail with those of previous studies reported in the literature, and excellent agreement has been found between the available experimental data and the present results. With the PEC obtained here, the first 20 vibrational states for the three isotopologues are computed, and the vibrational level, inertial rotation and centrifugal distortion constants for each vibrational state are determined, which are in excellent agreement with the available experimental data.%利用内收缩多参考组态相互作用方法争核价相关一致极化基aug-cc-pCV5Z在0.04-0.54 nm的核间距范围内计算了N2分子X1∑g+态的势能曲线.利用这一势能曲线并在同位素质量识别的基础上,拟合出了同位素分子14N2(X1∑g+),15N2(X1∑g+)和14N15N(X1∑g+)的光谱常数(D0,De,Re,ωe,ωexe,αe和Be)和无转动时的振动能级G(υ)、惯性转动常数Bυ和离心畸变常数Dυ等分子常数.这些结果与已有的实验值十分一致.
N2同位素分子X1∑g+态的光谱常数与分子常数
