Showing papers by "Ernest R. Davidson published in 1966"
309 citations
TL;DR: In this paper, the technique of analyzing a many configuration wave function into natural orbitals has been extended to the excited states of H2 and all of the low-lying singly excited electronic states up to a principal quantum number of 3 have been investigated.
Abstract: The technique of analyzing a many‐configuration wavefunction into natural orbitals has been extended to the excited states of H2. All of the low‐lying singly excited electronic states up to a principal quantum number of 3 have been investigated and the natural orbitals are given. Plots of some of the orbitals are included to facilitate visualization of the results. From calculated singlet—triplet splittings, it is suggested that the spectroscopic assignment of the triplet levels is approximately 110–140 cm−1 too high for H2.
86 citations
TL;DR: In this paper, the four lowest lying electronic states of molecular hydrogen of 1Πu symmetry have been calculated theoretically within the Born-Oppenheimer framework and the potential curves have been used to calculate the vibrational-rotational energy levels for those states.
Abstract: The four lowest‐lying electronic states of molecular hydrogen of 1Πu symmetry have been calculated theoretically within the Born—Oppenheimer framework. The potential curves are quite regular, exhibiting maxima in the lowest state (2pΠu) at 8.85 bohr of about 120 cm−1 and the third state (4fΠu) at 5.9 bohr of about 715 cm−1. The potential curves have been used to calculate the vibrational—rotational energy levels for those states.
40 citations