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New bound electronic states of NH +
Author(s) -
Amero José M.,
Vázquez Gabriel J.
Publication year - 2004
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.20049
Subject(s) - chemistry , bound state , rydberg formula , atomic physics , excitation , basis set , ab initio , electronic structure , adiabatic process , ionization energy , potential energy , electronic correlation , bond length , ab initio quantum chemistry methods , ionization , physics , computational chemistry , ion , molecule , quantum mechanics , density functional theory , organic chemistry
Ab initio MRD‐CI electronic structure calculations were carried out on the NH + cation. A basis set of DZ + POL quality augmented with Rydberg and bond functions was employed, together with an extensive treatment of electron correlation. We find four new bound electronic states of NH + , namely, three doublets ( 2 Δ, 2 Σ + , 2 Σ + ) and one sextet ( 6 Π). A fifth bound electronic state, a quartet ( 4 Π) that was reported schematically in an early SCF study (Liu, H. P. D.; Verhaegen, G. J Chem Phys 1970, 53(2), 735), is calculated for the first time over a wide range of NH distances. Electronic energies, potential energy curves, and spectroscopic constants are reported for these five states. Vertical and adiabatic excitation and ionization energies are reported, as well as vertical de‐excitation energies for emission from the novel states to lower‐lying bound states. The potential energy curve of NH 2+ (X 1 Σ + ) was also calculated to aid in the discussion of a Rydberg bound state of NH + . It is hoped that the information reported in this article will be helpful in guiding the experimental detection of these species. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2004