TY - JOUR
T1 - Molecular inner-shell photoabsorption/photoionization cross sections at core-valence-separated coupled cluster level: Theory and examples
AU - Tenorio, Bruno Nunes Cabral
AU - Moitra, Torsha
AU - Nascimento, Marco Antonio Chaer
AU - Rocha, Alexandre Braga
AU - Coriani, Sonia
PY - 2019
Y1 - 2019
N2 - Oxygen, nitrogen, and carbon K-shell photoabsorption and photoionization cross sections have been calculated within core-valence-separated coupled cluster (CC) linear response theory for a number of molecular systems, namely, water, ammonia, ethylene, carbon dioxide, acetaldehyde, furan, and pyrrole. The cross sections below and above the K-edge core ionization thresholds were obtained, on the same footing, from L2 basis set calculations of the discrete electronic pseudospectrum yielded by an asymmetric-Lanczos-based formulation of CC linear response theory at the CC singles and doubles (CCSD) and CC singles and approximate doubles (CC2) levels. An analytic continuation procedure for both discrete and continuum cross sections as well as a Stieltjes imaging procedure for the photoionization cross section were applied and the results critically compared.
AB - Oxygen, nitrogen, and carbon K-shell photoabsorption and photoionization cross sections have been calculated within core-valence-separated coupled cluster (CC) linear response theory for a number of molecular systems, namely, water, ammonia, ethylene, carbon dioxide, acetaldehyde, furan, and pyrrole. The cross sections below and above the K-edge core ionization thresholds were obtained, on the same footing, from L2 basis set calculations of the discrete electronic pseudospectrum yielded by an asymmetric-Lanczos-based formulation of CC linear response theory at the CC singles and doubles (CCSD) and CC singles and approximate doubles (CC2) levels. An analytic continuation procedure for both discrete and continuum cross sections as well as a Stieltjes imaging procedure for the photoionization cross section were applied and the results critically compared.
U2 - 10.1063/1.5096777
DO - 10.1063/1.5096777
M3 - Journal article
C2 - 31202254
SN - 0021-9606
VL - 150
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
IS - 22
M1 - 224104
ER -