Theoretical study of Si+(2PJ)-RG complexes and transport of Si+(2PJ) in RG (RG = He – Ar)

We calculate accurate interatomic potentials for the interaction of a singly-charged silicon cation with a rare gas atom of helium, neon or argon. We employ the RCCSD(T) method, and basis sets of quadruple- and quintuple- quality; each point is counterpoise corrected and extrapolated to the basis set limit. We consider the lowest electronic state of the silicon atomic cation, Si+(2P), and calculate the interatomic potentials for the terms that arise from this: 2and 2+. We additionally calculate the interatomic potentials for the respective spin-orbit levels, and examine the effect on the spectroscopic parameters; we also derive effective ionic radii for C+ and Si+. Finally, we employ each set of potentials to calculate transport coefficients, and compare these to available data for Si+ in He

Interaction potentials, spectroscopy and transport properties of C+(2PJ) and C+(4PJ) with helium

We calculate accurate interatomic potentials for the interaction of a singly-charged carbon cation with a helium atom. We employ the RCCSD(T) method, and basis sets of quadruple-zeta and quintuple-zeta quality; each point is counterpoise corrected and extrapolated to the basis set limit. We consider the two lowest C+(2P) and C+(4P) electronic states of the carbon cation, and calculate the interatomic potentials for the terms that arise from these: 2-PI and 2-SIG+, and 4-PI and 4-SIG- , respectively. We additionally calculate the interatomic potentials for the respective spin-orbit levels, and examine the effect on the spectroscopic parameters. Finally, we employ each set of potentials to calculate transport coefficients, and compare these to available data. Critical comments are made in the cases where there are discrepancies between the calculated values and measured data

Interaction potentials, spectroscopy and transport properties of C⁺(²<i>P_J</i>) and C⁺(⁴<i>P_J</i>) with helium

<div><p>We calculate accurate interatomic potentials for the interaction of a singly charged carbon cation with a helium atom. We employ the RCCSD(T) method, and basis sets of quadruple-ζ and quintuple-ζ quality; each point is counterpoise corrected and extrapolated to the basis set limit. We consider the two lowest C⁺(²<i>P</i>) and C⁺(⁴<i>P</i>) electronic states of the carbon cation, and calculate the interatomic potentials for the terms that arise from these: ²Π and ²Σ⁺, and ⁴Π and ⁴Σ⁻, respectively. We additionally calculate the interatomic potentials for the respective spin–orbit levels, and examine the effect on the spectroscopic parameters. Finally, we employ each set of potentials to calculate transport coefficients, and compare these to the available data. Critical comments are made in the cases where there are discrepancies between the calculated values and measured data.</p></div

Theoretical study of Si⁺(²<i>P_J</i>)–RG complexes and transport of Si⁺(²<i>P_J</i>) in RG (RG = He–Ar)

<p>We calculate accurate interatomic potentials for the interaction of a singly charged silicon cation with a rare gas atom of helium, neon or argon. We employ the RCCSD(T) method, and basis sets of quadruple-ζ and quintuple-ζ quality; each point is counterpoise-corrected and extrapolated to the basis set limit. We consider the lowest electronic state of the silicon atomic cation, Si⁺(²<i>P</i>), and calculate the interatomic potentials for the terms that arise from this: ²Π and ²Σ⁺. We additionally calculate the interatomic potentials for the respective spin-orbit levels, and examine the effect on the spectroscopic parameters; we also derive effective ionic radii for C⁺ and Si⁺. Finally, we employ each set of potentials to calculate transport coefficients, and compare these to available data for Si⁺ in He.</p

CpNe_PECs from Interactions of C⁺(²P_J) with rare gas atoms: incipient chemical interactions, potentials and transport coefficients

Potential energy curves for C+/N

Le Courrier

27 mars 18271827/03/27 (A0,N86)

CpRG_vibrational-levels from Interactions of C⁺(²P_J) with rare gas atoms: incipient chemical interactions, potentials and transport coefficients

Calculated bound vibrational energy levels of the C+/RG complexe