Electronic structure of some heteronuclear diatomic molecules in the local spin density approximation

作者：Siddhartha Sankar Dhar, A. Ziegler, D. G. Kanhere, J. Callaway · 发表于：The Journal of Chemical Physics · 年份：1985 · DOI：10.1063/1.448514 · 被引用次数：9 · 研究领域：Advanced Chemical Physics Studies、Spectroscopy and Quantum Chemical Studies、Molecular Junctions and Nanostructures

Ab initio self-consistent spin polarized calculations have been performed for the electronic structure of the heteronuclear diatomic molecules LiH, CO, and NO; using local spin density functional theory. The Kohn–Sham functions have been expanded in terms of a basis set of Gaussian orbitals. All the one and two electron integrals are calculated exactly. The matrix elements of the exchange correlation potential are computed numerically using a two dimensional doubling grid developed for this purpose. The total energy, the binding energy, the equilibrium distance, the vibrational frequency, and the dipole moment are reported and compared with experimental results and with other calculations. The agreement of our results with experimental values is very good in all cases.