par Ram, Ram;Liévin, Jacques ;Bernath, Peter
Référence The Journal of Chemical Physics, 109, 15, page (6329-6337)
Publication Publié, 1998
Article révisé par les pairs
Résumé : The emission spectrum of RuN has been observed in the near infrared using a Fourier transform spectrometer. RuN molecules were excited in a hollow cathode lamp operated with neon gas and a trace of nitrogen. Two bands with 0-0 Q heads near 7354 and 8079 cm -1 and a common lower state have been assigned as 2Π 1/2- 2Σ + and 2Π 3/2- 2Σ + subbands, respectively, of a C 2Π-X 2Σ + transition. A rotational analysis of these bands has been performed and molecular constants have been extracted. The principal molecular constants for the ground X 2Σ + state of the most abundant 102RuN isotopomer are: B 0=0.5527829(70)cm -1, D 0=5.515(13)×10 -7cm -1, γ 0 =-0.044432(22)cm -1 and r 0=1.573869(10)Å. The excited C 2Π state has the following molecular constants: T 00=7714.34260(53)cm -1, A 0=725.8064(11)cm -1, B 0=0.5168434(80)cm -1, D 0=5.685(16)×10 -7cm -1, p 0=5.467(36)×10 -3cm -1 and r 0=1.627670(13)Å. Ab initio calculations have been carried out on RuN to ascertain the nature of the experimentally observed states and to predict the spectroscopic properties of the low-lying electronic states. Our electronic assignment is supported by these calculations and is also consistent with the observations for the isoelectronic RhC molecule [Kaving and Scullman, J. Mol. Spectrosc. 32, 475-500 (1969)]. The valence electron configuration 1σ 22σ 21π 41δ 43σ 1 is proposed for the X 2Σ + ground state of RuN and the configurations for the excited states have been discussed. There is no previous experimental or theoretical work on RuN. © 1998 American Institute of Physics.