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Vibrational frequencies and geometry of N 3 and N − 3 by the coupled–cluster method
Author(s) -
Kaldor Uzi
Publication year - 1990
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.560382429
Subject(s) - coupled cluster , cluster (spacecraft) , maxima and minima , chemistry , atomic physics , ion , molecular vibration , molecular physics , computational chemistry , physics , molecule , mathematics , mathematical analysis , organic chemistry , computer science , programming language
Abstract The coupled–cluster method with single and double excitations ( CCSD ) is used to investigate the equilibrium configuration and vibrational frequencies of N 3 and N − 3 . Good agreement with all experimental spectroscopic constants is obtained. Both species are found to have D ∞h minima, with R e = 1.190A for the anion (experimental 1.1884A) and 1.183A for the radical (exp. 1.18115A). Vibrational frequencies are accurate to 20–40 cm −1 . The calculated electron affinity of N 3 is 2.50 eV.