原子与分子物理学报2011，Vol.28Issue(4)：633-642,10.DOI:10.3969/j.issn.1000-0364.2011.04.009
N2同位素分子X1∑g+态的光谱常数与分子常数
Spectroscopic parameters and molecular constants of N2 (X1∑g+ )
摘要
Abstract
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.关键词
同位素识别/势能曲线/光谱常数/分子常数Key words
isotope identification/potential energy curve/spectroscopic parameter/molecular constant分类
数理科学引用本文复制引用
邢伟,刘慧,牛相宏,施德恒..N2同位素分子X1∑g+态的光谱常数与分子常数[J].原子与分子物理学报,2011,28(4):633-642,10.基金项目
国家自然科学基金(10874064) （10874064）
河南省高校科技创新人才支持计划(2008HASTIT008) （2008HASTIT008）
