Vibrational frequencies and geometry of N3 and N−3 by the coupled–cluster method

Uzi Kaldor

doi:10.1002/qua.560382429

Vibrational frequencies and geometry of N₃ and N⁻₃ by the coupled–cluster method

Uzi Kaldor^*

^*Corresponding author for this work

School of Chemistry

Research output: Contribution to journal › Article › peer-review

16 Scopus citations

Abstract

The coupled–cluster method with single and double excitations (CCSD) is used to investigate the equilibrium configuration and vibrational frequencies of N₃ 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 N₃ is 2.50 eV.

Original language	English
Pages (from-to)	291-294
Number of pages	4
Journal	International Journal of Quantum Chemistry
Volume	38
Issue number	24 S
DOIs	https://doi.org/10.1002/qua.560382429
State	Published - 1990

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10.1002/qua.560382429

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abstract = "The coupled–cluster method with single and double excitations (CCSD) is used to investigate the equilibrium configuration and vibrational frequencies of N3 and N−3. Good agreement with all experimental spectroscopic constants is obtained. Both species are found to have D∞h minima, with Re = 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 N3 is 2.50 eV.",

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N2 - The coupled–cluster method with single and double excitations (CCSD) is used to investigate the equilibrium configuration and vibrational frequencies of N3 and N−3. Good agreement with all experimental spectroscopic constants is obtained. Both species are found to have D∞h minima, with Re = 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 N3 is 2.50 eV.

AB - The coupled–cluster method with single and double excitations (CCSD) is used to investigate the equilibrium configuration and vibrational frequencies of N3 and N−3. Good agreement with all experimental spectroscopic constants is obtained. Both species are found to have D∞h minima, with Re = 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 N3 is 2.50 eV.

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IS - 24 S

ER -

Vibrational frequencies and geometry of N₃ and N⁻₃ by the coupled–cluster method

Abstract

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