Journal ArticleDOI
Stable and metastable states of SN
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In this paper, the potential energy functions (PEFs) of the bound electronic states of the SN− anion and the long-range parts of the PEFs of its excited states and their mutual spin-orbit couplings were derived.Abstract:
Highly correlated ab initio methods were used in order to generate the potential energy functions (PEFs) of the bound electronic states of the SN− anion and the long-range parts of the PEFs of its excited states and their mutual spin–orbit couplings. The SN (X2Π and a4Π) potential energy curves are also computed. In addition to the two bound electronic states of SN− (i.e. X3Σ− and 1Δ) already known, our calculations show that the 3Δ state is lying energetically below its quartet parent neutral state (a4Π). The depletion of the J = 3 component of SN−(3Δ) will mainly occur via weak interactions with the electron continuum wave. At large internuclear distances, SN−(5Π) state is predicted to possess a shallow polarization minimum supporting long-lived SN− ions. Finally, the reaction between S−(2Pu) and N(4Su) involves the electronic states of SN− and their mutual couplings, in competition with the autodetachment processes.read more
Citations
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Journal ArticleDOI
Discovery of the Ubiquitous Cation NS + in Space Confirmed by Laboratory Spectroscopy
José Cernicharo,Bertrand Lefloch,Marcelino Agúndez,S. Bailleux,Laurent Margulès,Evelyne Roueff,Rafael Bachiller,Nuria Marcelino,Belén Tercero,Belén Tercero,Charlotte Vastel,Emmanuel Caux +11 more
TL;DR: The observed rotational frequencies and determined molecular constants confirm the discovery of the nitrogen sulfide cation in space and indicate that NS+ is formed by reactions of the neutral atoms N and S with the cations SH+ and NH+, respectively.
Journal ArticleDOI
Theoretical study of the spectroscopy and the metastability of the NS+ cation
S. Ben Yaghlane,Majdi Hochlaf +1 more
TL;DR: In this paper, the potential energy curves of the NS+ electronic states are computed at the aug-cc-pV5Z/CASSCF/MRCI level of theory.
Journal ArticleDOI
Accurate theoretical study of PSq (q = 0,+1,−1) in the gas phase
TL;DR: Highly correlated ab initio methods were used in order to generate the potential energy curves and spin-orbit couplings of electronic ground and excited states of PS and PS(+) and those of the bound parts of the electronic states of the PS(-) anion.
Journal ArticleDOI
Spectroscopy and metastability of BeO
TL;DR: In this article, the potential energy curve of the ground electronic state of BeO and those of the lowest electronic states of the BeO+ cation were computed using the CASSCF/MRCI methods and a large basis set.
Journal ArticleDOI
Discovery of the ubiquitous cation NS+ in space confirmed by laboratory spectroscopy
José Cernicharo,Bertrand Lefloch,Marcelino Agúndez,S. Bailleux,Laurent Margulès,Evelyne Roueff,Rafael Bachiller,Nuria Marcelino,Belén Tercero,Belén Tercero,Charlotte Vastel,Emmanuel Caux +11 more
TL;DR: In this article, the authors reported the detection in space of a new molecular species which has been characterized spectroscopically and fully identified from astrophysical data using the 30m IRAM telescope.
References
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