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Kirnosov N, Sharkey KL, Adamowicz L. Charge asymmetry in rovibrationally excited HD+ determined using explicitly correlated all-particle Gaussian functions. J Chem Phys. 2013;139(20):204105doi: 10.1063/1.4834596.
Kirnosov, N., Sharkey, K. L., & Adamowicz, L. (2013). Charge asymmetry in rovibrationally excited HD+ determined using explicitly correlated all-particle Gaussian functions. The Journal of chemical physics, 139(20), 204105. https://doi.org/10.1063/1.4834596
Kirnosov, Nikita, et al. "Charge asymmetry in rovibrationally excited HD+ determined using explicitly correlated all-particle Gaussian functions." The Journal of chemical physics vol. 139,20 (2013): 204105. doi: https://doi.org/10.1063/1.4834596
Kirnosov N, Sharkey KL, Adamowicz L. Charge asymmetry in rovibrationally excited HD+ determined using explicitly correlated all-particle Gaussian functions. J Chem Phys. 2013 Nov 28;139(20):204105. doi: 10.1063/1.4834596. PMID: 24289342.
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J Chem Phys. 2013 Nov 28;139(20):204105. doi: 10.1063/1.4834596.

Charge asymmetry in rovibrationally excited HD+ determined using explicitly correlated all-particle Gaussian functions.

The Journal of chemical physics

Nikita Kirnosov, Keeper L Sharkey, Ludwik Adamowicz

Affiliations

  1. Department of Physics, University of Arizona, Tucson, Arizona 85721, USA.

PMID: 24289342 DOI: 10.1063/1.4834596

Abstract

Very accurate non-Born-Oppenheimer quantum-mechanical calculations are performed to determine the average values of the interparticle distances and the proton-deuteron density function for the rovibrationally excited HD(+) ion. The states corresponding to excitations to all bound vibrational states (v = 0, ..., 22) and simultaneously excited to the first excited rotational state (N = 1) are considered. To describe each state up to 8000 explicitly correlated all-particle Gaussian functions are used. The nonlinear parameters of the Gaussians are variationally optimized using a procedure that employs the analytical energy gradient determined with respect to these parameters. The results show an increasing asymmetry in the electron distribution with the vibrational excitation as the electron density shifts towards deuteron and away from the proton.

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