Ab initio investigation of the autoionization process Ar*(4sP23,P03)+Hg→(Ar–Hg)++e−: Potential energy curves and autoionization widths, ionization cross sections, and electron energy spectra

2005 ◽  
Vol 122 (18) ◽  
pp. 184309 ◽  
Author(s):  
Linda Thiel ◽  
Hartmut Hotop ◽  
Wilfried Meyer
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Electron Energy ◽  
Cross Sections ◽  
Potential Energy Curves ◽  
Energy Spectra ◽  
Ionization Cross ◽  
Ionization Cross Sections

Rotational de-excitations of C3H+ (1Σ+) by collision with He: new ab initio potential energy surface and scattering calculations

2020 ◽  
Vol 494 (4) ◽  
pp. 5675-5681 ◽  
Author(s):  
Sanchit Chhabra ◽  
T J Dhilip Kumar
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Cross Sections ◽  
Energy Surface ◽  
Molecular Ions ◽  
Basis Set ◽  
Rate Coefficients ◽  
Close Coupling ◽  
Collisional Rate Coefficients

ABSTRACT Molecular ions play an important role in the astrochemistry of interstellar and circumstellar media. C3H+ has been identified in the interstellar medium recently. A new potential energy surface of the C3H+–He van der Waals complex is computed using the ab initio explicitly correlated coupled cluster with the single, double and perturbative triple excitation [CCSD(T)-F12] method and the augmented correlation consistent polarized valence triple zeta (aug-cc-pVTZ) basis set. The potential presents a well of 174.6 cm−1 in linear geometry towards the H end. Calculations of pure rotational excitation cross-sections of C3H+ by He are carried out using the exact quantum mechanical close-coupling approach. Cross-sections for transitions among the rotational levels of C3H+ are computed for energies up to 600 cm−1. The cross-sections are used to obtain the collisional rate coefficients for temperatures T ≤ 100 K. Along with laboratory experiments, the results obtained in this work may be very useful for astrophysical applications to understand hydrocarbon chemistry.

EXCITATION AND IONIZATION CROSS SECTIONS FOR HE I FROM NORMALIZED BORN AND K-MATRIX CALCULATIONS: ΔS = 0 TRANSITIONS FROM n = 2, 3 EXCITED STATES

2000 ◽  
Vol 74 (1) ◽  
pp. 123-153 ◽  
Author(s):  
I.L. Beigman ◽  
L.A. Vainshtein ◽  
M. Brix ◽  
A. Pospieszczyk ◽  
I. Bray ◽  
...  
Keyword(s):  
Excited States ◽  
Cross Sections ◽  
Ionization Cross ◽  
Ionization Cross Sections ◽  
K Matrix
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