Analytical potential energy functions for the ground and some excited states of N2

作者:Fan, Zhixiang; Fan, Qunchao*; Nie, Yanping; Sun, Weiguo; Zhang, Yi; Yuan, Li; Feng, Hao
来源:Molecular Physics, 2014, 112(20): 2665-2671.
DOI:10.1080/00268976.2014.904052

摘要

The analytical potential energy functions have been calculated for the ground state X-1 sigma(+)(g) and four excited electronic states a(1)pi(g), A(3)sigma(+)(u), B '(3)sigma(-)(u) and B-3 pi(g) of N-2 molecule using the algebraic and energy-consistent methods (AM-ECM). Based on our previously published full AM vibrational energies and spectroscopic constants, the low-lying force constants f(n), the expansion coefficients a(n) and the variational parameters lambda in the AM-ECM potentials are determined for these states. The computed AM-ECM potential energy curve of each state is in excellent agreement with the experimental data and better than other analytical potentials.