Ab-initio calculations of pair-correlation effects on the hyperfine structure of the 4s 4p and 4s 3d configurations of Ca

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)...

Download Full-text

Ab initio calculations of the hyperﬁne structure of Ra+ and evaluations of the electric quadrupole moment Q of the 209,211,221,223Ra nuclei

Journal of Physics B Atomic Molecular and Optical Physics ◽

10.1088/1361-6455/ac1329 ◽

2021 ◽

Author(s):

Feichen Li ◽

Yong-Bo Tang ◽

Hao-xue Qiao ◽

Ting-Yun Shi

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Hyperfine Structure ◽

Quadrupole Moment ◽

Electric Quadrupole ◽

Electric Quadrupole Moment

Download Full-text

Quantum chemical ab initio calculations of correlation effects in complex polymers: Poly(para-phenylene)

The Journal of Chemical Physics ◽

10.1063/1.1740748 ◽

2004 ◽

Vol 120 (24) ◽

pp. 11910-11918 ◽

Cited By ~ 15

Author(s):

Christa Willnauer ◽

Uwe Birkenheuer

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Quantum Chemical ◽

Correlation Effects ◽

Complex Polymers

Download Full-text

Ab initio calculations of tautomer equilibrium and protonation enthalpy of 2-amino-2-oxazoline in the gas phase: basis set and correlation effects

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(98)00340-6 ◽

1999 ◽

Vol 465 (2-3) ◽

pp. 209-217 ◽

Cited By ~ 11

Author(s):

N Marchand-Geneste ◽

A Carpy

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Gas Phase ◽

Basis Set ◽

Correlation Effects

Download Full-text

Relativistic ab initio calculations of oscillator strengths and hyperfine structure constants in Tl II

Journal of Physics B Atomic Molecular and Optical Physics ◽

10.1088/0953-4075/32/13/308 ◽

1999 ◽

Vol 32 (13) ◽

pp. 3183-3192 ◽

Cited By ~ 3

Author(s):

Tomas Brage ◽

Charles R Proffitt ◽

David S Leckrone

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Hyperfine Structure ◽

Oscillator Strengths ◽

Structure Constants

Download Full-text

Ab Initio Calculations of the Optical and Magneto-Optical Properties of Moderately Correlated Systems: Accounting for Correlation Effects

Physics of Spin in Solids: Materials, Methods and Applications - NATO Science Series II: Mathematics, Physics and Chemistry ◽

10.1007/1-4020-2708-7_11 ◽

2006 ◽

pp. 161-176 ◽

Cited By ~ 1

Author(s):

A. Perlov ◽

S. Chadov ◽

H. Ebert ◽

L. Chioncel ◽

A. Lichtenstein ◽

...

Keyword(s):

Optical Properties ◽

Ab Initio Calculations ◽

Ab Initio ◽

Correlation Effects ◽

Correlated Systems

Download Full-text

Ab initio calculations of tautomer equilibrium and protonation enthalpy of 4- and 5-methylimidazole in the gas phase: Basis set and correlation effects

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(97)00095-x ◽

1998 ◽

Vol 422 (1-3) ◽

pp. 197-204 ◽

Cited By ~ 34

Author(s):

G.-S. Li ◽

M.F. Ruiz-López ◽

M.-S. Zhang ◽

B. Maigret

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Gas Phase ◽

Basis Set ◽

Correlation Effects

Download Full-text

Ab initio calculations of relativistic and electron correlation effects in polyatomics using the universal Gaussian basis set: XeF2

International Journal of Quantum Chemistry ◽

10.1002/qua.560550302 ◽

1995 ◽

Vol 55 (3) ◽

pp. 213-225 ◽

Cited By ~ 20

Author(s):

Gulzari L. Malli ◽

Jacek Styszynski ◽

Alberico B. F. Da Silva

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Electron Correlation ◽

Basis Set ◽

Correlation Effects ◽

Electron Correlation Effects ◽

Gaussian Basis Set

Download Full-text

Treatment of intershell correlation effects in ab initio calculations by use of core polarization potentials. Method and application to alkali and alkaline earth atoms

The Journal of Chemical Physics ◽

10.1063/1.447083 ◽

1984 ◽

Vol 80 (7) ◽

pp. 3297-3310 ◽

Cited By ~ 572

Author(s):

Wolfgang Müller ◽

Joachim Flesch ◽

Wilfried Meyer

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Alkaline Earth ◽

Correlation Effects ◽

Core Polarization

Download Full-text

Basis set and electron correlation effects in all-electron ab initio calculations of the static dipole polarizability of small cadmium selenide clusters, (CdSe)n, n=1,2,3,4

Chemical Physics ◽

10.1016/j.chemphys.2006.09.038 ◽

2006 ◽

Vol 331 (1) ◽

pp. 19-25 ◽

Cited By ~ 32

Author(s):

Panaghiotis Karamanis ◽

George Maroulis ◽

Claude Pouchan

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Cadmium Selenide ◽

Electron Correlation ◽

Basis Set ◽

Dipole Polarizability ◽

Correlation Effects ◽

Electron Correlation Effects

Download Full-text