The eight-valence-electron systems re-examined: convergence of the coupled-cluster series and performance of quasiperturbative methods for quadruple excitations

2013 ◽  
Vol 112 (5-6) ◽  
pp. 785-793 ◽  
Author(s):  
Jan M.L. Martin
Keyword(s):  
Valence Electron ◽  
Coupled Cluster ◽  
Electron Systems ◽  
And Performance ◽  
Cluster Series

scholarly journals An Improved Semi-Empirical SCF MO Method for Valence Electron Systems

1967 ◽  
Vol 40 (4) ◽  
pp. 1017-1017 ◽  
Author(s):  
Hiroshi Kato ◽  
Hideyuki Konishi ◽  
Teijiro Yonezawa
Keyword(s):  
Valence Electron ◽  
Electron Systems ◽  
Semi Empirical

Series Spectra of Two-valence-Electron Systems and of Three-valence-Electron Systems

Nature ◽  
1925 ◽  
Vol 115 (2890) ◽  
pp. 422-423 ◽  
Author(s):  
I. S. BOWEN ◽  
R. A. MILLIKAN
Keyword(s):  
Valence Electron ◽  
Electron Systems

scholarly journals Pair natural orbital and canonical coupled cluster reaction enthalpies involving light to heavy alkali and alkaline earth metals: the importance of sub-valence correlation

2017 ◽  
Vol 19 (14) ◽  
pp. 9374-9391 ◽  
Author(s):  
Yury Minenkov ◽  
Giovanni Bistoni ◽  
Christoph Riplinger ◽  
Alexander A. Auer ◽  
Frank Neese ◽  
...  
Keyword(s):  
Electron Correlation ◽  
Alkaline Earth ◽  
Valence Electron ◽  
Alkaline Earth Metals ◽  
Coupled Cluster ◽  
Correlation Effects ◽  
Critical Importance ◽  
Natural Orbital ◽  
Cluster Reaction ◽  
Electron Correlation Effects

The sub-valence electron correlation effects are of critical importance for accurate energetics of alkali and alkaline-earth complexes from (DLPNO-)CCSD(T) calculations.

Investigations of metal ion – rare gas pairs by optical spectroscopy: High resolution analysis of the A2Πr–X2Σ+ system of BeAr+

1976 ◽  
Vol 54 (15) ◽  
pp. 1535-1544 ◽  
Author(s):  
K. V. Subbaram ◽  
J. A. Coxon ◽  
W. E. Jones
Keyword(s):  
High Resolution ◽  
Metal Ion ◽  
Valence Electron ◽  
Rare Gas ◽  
Electron Systems ◽  
Molecular Constants ◽  
High Resolution Analysis ◽  
Condon Factors ◽  
Resolution Analysis ◽  
Franck Condon

Rotational analyses have been performed for the 1–0, 0–0, 0–1, 0–2, 0–3, and 0–4 bands of the A2Πr–X2Σ+ system of BeAr+ near 4000 Å. Molecular constants have been obtained by direct least squares fits of the line frequencies to model Hamiltonians. The Λ-type doubling in the A state is compared with that found for other nine valence-electron systems. RKR curves are calculated for both states, and provide an estimate of Dc″ = 4100 ± 200 cm−1 for the X2Σ+ state. Franck–Condon factors and r-centroids for the transition are also reported.

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