PNO–CI and CEPA studies of electron correlation effects. III. Spectroscopic constants and dipole moment functions for the ground states of the first‐row and second‐row diatomic hydrides

1975 ◽  
Vol 63 (6) ◽  
pp. 2356-2375 ◽  
Author(s):  
W. Meyer ◽  
P. Rosmus
Keyword(s):  
Dipole Moment ◽  
Electron Correlation ◽  
Ground States ◽  
Spectroscopic Constants ◽  
Correlation Effects ◽  
Moment Functions ◽  
Electron Correlation Effects

Calculation of Molecular Constants for the 1∑+ Ground States of the NeH+ and KrH+ Ions

1980 ◽  
Vol 35 (10) ◽  
pp. 1066-1070 ◽  
Author(s):  
P. Rosmus ◽  
E.-A. Reinsch
Keyword(s):  
Dipole Moment ◽  
Potential Energy ◽  
Transition Probability ◽  
Ground States ◽  
Wave Functions ◽  
Spectroscopic Constants ◽  
Molecular Constants ◽  
Moment Functions ◽  
Electronic Wave Functions ◽  
Highly Correlated

Abstract Potential energy and dipole moment functions have been calculated for the ground states of the NeH+ (1.0 ≦ R ≦ 15 a. u.) and the KrH+ (1.6 ≦ R ≦ 20 a. u.) ion from highly correlated SCEP/VAR and SCEP/CEPA electronic wave functions. The following spectroscopic constants have been derived: Ne20H+ re = 0.996 ± 0.003 Å, ωe = 2896 ± 20cm-1 , D0(Ne + H+) = 2.10 ± 0.05 eV; Kr84H+ re = 1.419 ± 0.003 Å, ωe = 2561 ±20 cm-1 , D0(Kr + H+) = 4.65 ±0.05 eV. The Einstein transition probability coefficients of spontaneous emission have been calculated for all transitions v ≦ 5 of Ne20H+, Ne20D+, Kr84H+ and Kr84D+, respectively.

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)...

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