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Ben Yaghlane S, Cotton CE, Francisco JS, et al. Ab initio structural and spectroscopic study of HPS(x) and HSP(x) (x = 0,+1,-1) in the gas phase. J Chem Phys. 2013;139(17):174313doi: 10.1063/1.4827520.
Ben Yaghlane, S., Cotton, C. E., Francisco, J. S., Linguerri, R., & Hochlaf, M. (2013). Ab initio structural and spectroscopic study of HPS(x) and HSP(x) (x = 0,+1,-1) in the gas phase. The Journal of chemical physics, 139(17), 174313. https://doi.org/10.1063/1.4827520
Ben Yaghlane, Saida, et al. "Ab initio structural and spectroscopic study of HPS(x) and HSP(x) (x = 0,+1,-1) in the gas phase." The Journal of chemical physics vol. 139,17 (2013): 174313. doi: https://doi.org/10.1063/1.4827520
Ben Yaghlane S, Cotton CE, Francisco JS, Linguerri R, Hochlaf M. Ab initio structural and spectroscopic study of HPS(x) and HSP(x) (x = 0,+1,-1) in the gas phase. J Chem Phys. 2013 Nov 07;139(17):174313. doi: 10.1063/1.4827520. PMID: 24206304.
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J Chem Phys. 2013 Nov 07;139(17):174313. doi: 10.1063/1.4827520.

Ab initio structural and spectroscopic study of HPS(x) and HSP(x) (x = 0,+1,-1) in the gas phase.

The Journal of chemical physics

Saida Ben Yaghlane, C Eric Cotton, Joseph S Francisco, Roberto Linguerri, Majdi Hochlaf

Affiliations

  1. Laboratoire de Spectroscopie Atomique, Moléculaire et Applications - LSAMA, Université de Tunis, Tunis, Tunisia.

PMID: 24206304 DOI: 10.1063/1.4827520

Abstract

Accurate ab initio computations of structural and spectroscopic parameters for the HPS/HSP molecules and corresponding cations and anions have been performed. For the electronic structure computations, standard and explicitly correlated coupled cluster techniques in conjunction with large basis sets have been adopted. In particular, we present equilibrium geometries, rotational constants, harmonic vibrational frequencies, adiabatic ionization energies, electron affinities, and, for the neutral species, singlet-triplet relative energies. Besides, the full-dimensional potential energy surfaces (PESs) for HPS(x) and HSP(x) (x = -1,0,1) systems have been generated at the standard coupled cluster level with a basis set of augmented quintuple-zeta quality. By applying perturbation theory to the calculated PESs, an extended set of spectroscopic constants, including τ, first-order centrifugal distortion and anharmonic vibrational constants has been obtained. In addition, the potentials have been used in a variational approach to deduce the whole pattern of vibrational levels up to 4000 cm(-1) above the minima of the corresponding PESs.

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