Vibrational frequencies and geometry of N 3  and N −  3  by the coupled–cluster method | Zendy

Kaldor Uzi | Zendy

AI Assistant Blog Pricing

Home ZAIA Blog

Premium

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

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.

This content is not available in your region!

Continue researching here.

Having issues? You can contact us here

Accelerating Research