Total cross sections and molecular frame photoelectron angular distributions in the N 1s photoionization of N2: An investigation of electron correlation effects

2002 ◽  
Vol 117 (9) ◽  
pp. 4348-4360 ◽  
Author(s):  
Ping Lin ◽  
Robert R. Lucchese
Keyword(s):  
Cross Sections ◽  
Electron Correlation ◽  
Angular Distributions ◽  
Correlation Effects ◽  
Total Cross Sections ◽  
Electron Correlation Effects ◽  
Photoelectron Angular Distributions ◽  
Molecular Frame

Vibrationally resolved K-shell photoionization cross sections of methane

Open Physics ◽  
2013 ◽  
Vol 11 (9) ◽  
Author(s):  
Etienne Plésiat ◽  
Piero Decleva ◽  
Fernando Martín
Keyword(s):  
Cross Sections ◽  
Density Functional ◽  
Dft Method ◽  
Chem Phys ◽  
Angular Distributions ◽  
Functional Theory ◽  
The Rich ◽  
Photoelectron Angular Distributions ◽  
Molecular Frame ◽  
Good Agreement

AbstractWe use an extension of the static-exchange density functional theory (DFT) method, previously reported in [E. Plésiat et al., Phys. Rev. A 2, 023409 (2012), E. Plésiat, P. Decleva, F. Martín, Phys. Chem. Chem. Phys. 31, 10853 (2012)], to evaluate vibrationally resolved (total and angular) K-shell photoelectron cross sections of methane. The calculated cross sections are in very good agreement with the existing experimental measurements at low photoelectron energies. We show that, in contrast with the rich interference patterns previously observed in molecular frame C(1s) photoelectron angular distributions of methane at both low and high photoelectron energy, no interference effects are observed in the calculated β parameters, even at high photon energies.

Quantifying electron-correlation effects in small coinage-metal clusters by ab initio calculations

2021 ◽  
Author(s):  
Victor Giovanni de Pina ◽  
Bráulio Gabriel Alencar Brito ◽  
Guo -Q Hai ◽  
Ladir Cândido
Keyword(s):  
Monte Carlo ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electron Correlation ◽  
Metal Clusters ◽  
Correlation Effects ◽  
Diffusion Monte Carlo ◽  
Coinage Metal ◽  
Electron Correlation Effects ◽  
Fixed Node

We investigate many-electron correlation effects in neutral and charged coinage-metal clusters Cun, Agn, and Aun (n = 1 − 4) by ab initio calculations using fixed-node diffusion Monte Carlo (FN-DMC)...

BS DFT and BS HDFT studies of CrCr sextuple bond from the viewpoint of electron correlation effects

2009 ◽  
Vol 109 (14) ◽  
pp. 3315-3324 ◽  
Author(s):  
Yasutaka Kitagawa ◽  
Yasuyuki Nakanishi ◽  
Toru Saito ◽  
Takashi Kawakami ◽  
Mitsutaka Okumura ◽  
...  
Keyword(s):  
Electron Correlation ◽  
Correlation Effects ◽  
Electron Correlation Effects

Total Cross Sections and Angular Distributions forπ−pCharge Exchange in the Second and Third Resonance Regions

1964 ◽  
Vol 13 (18) ◽  
pp. 558-562 ◽  
Author(s):  
F. Bulos ◽  
R. E. Lanou ◽  
A. E. Pifer ◽  
A. M. Shapiro ◽  
M. Widgoff ◽  
...  
Keyword(s):  
Cross Sections ◽  
Angular Distributions ◽  
Total Cross Sections

Nonnuclear Maxima in the Charge Density

1993 ◽  
Vol 48 (1-2) ◽  
pp. 127-133 ◽  
Author(s):  
Kenneth E. Edgecombe ◽  
Vedene H. Smith, Jr. ◽  
Florian Müller-Plathe
Keyword(s):  
Charge Density ◽  
Electron Density ◽  
Electron Correlation ◽  
Basis Set ◽  
Valence Shell ◽  
Correlation Effects ◽  
Electron Correlation Effects

Abstract Basis-set and electron-correlation effects on the appearance and disappearance of nonnuclear maxima in the electron density are examined in Li2 , Na2 , Na4 and Na5 . It is shown that nonnuclear attractors can be removed in all cases except Li2 . The appearance of a pseudoatom in a lithium molecule correlates remarkably well with the size of the region, in an atomic calculation, of V2r(r) for the valence shell of the atom. This and the fact that the pseudoatom is also present in the promolecule indicate that the pseudoatoms are remnants of, or in fact are portions of, atoms that are not perturbed enough in the molecule to remove an essentially atomic characteristic.

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