N_2同位素分子X^1∑_g^+态的光谱常数与分子常数  

Spectroscopic parameters and molecular constants of N_2(X^1∑_g^+)

作　　者：邢伟[1] 刘慧[1] 牛相宏[1] 施德恒[1] 

机构地区：[1]信阳师范学院物理电子工程学院,信阳464000

出　　处：《原子与分子物理学报》2011年第4期633-642,共10页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金(10874064);河南省高校科技创新人才支持计划(2008HASTIT 008)

摘　　要：利用内收缩多参考组态相互作用方法和核价相关一致极化基aug-cc-pCV5Z在0.04—0.54nm的核间距范围内计算了N_2分子X^1∑_g^+态的势能曲线.利用这一势能曲线并在同住素质量识别的基础上,拟合出了同位素分子^(14)N_2(X^1∑_g^+),^(15)N_2(X^1∑_g^+)和^(14)N^(15)N(X^1∑_g^+)的光谱常数(D_0,D_e,R_e,ω_e,ω_ex_e,a_e和B_e)和无转动时的振动能级G(υ)、惯性转动常数B_υ和离心畸变常数D_υ等分子常数.这些结果与已有的实验值十分一致.The potential energy curve （PEC） of N2 （X1∑＋g） 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.

关 键 词：同位素识别 势能曲线 光谱常数 分子常数 

分 类 号：O561.1[理学—原子与分子物理]