RELATIVISTIC EFFECTS IN THE CALCULATION OF OSCILLATOR STRENGTHS : "AB INITIO" METHODS

1979 ◽  
Vol 40 (C1) ◽  
pp. C1-109-C1-114
Author(s):  
J. P. Desclaux
Keyword(s):  
Ab Initio ◽  
Relativistic Effects ◽  
Oscillator Strengths ◽  
Ab Initio Methods

The Smallest “Aurophilic Species”

2009 ◽  
Vol 64 (4) ◽  
pp. 388-394 ◽  
Author(s):  
Raphael J. F. Berger
Keyword(s):  
Ab Initio ◽  
Molecular Species ◽  
Structural Parameters ◽  
Relativistic Effects ◽  
Closed Shell ◽  
Basis Sets ◽  
Ab Initio Methods ◽  
Relativistic Treatment ◽  
Highly Correlated ◽  
Formation Energies

The existence of the C2v symmetric closed-shell di[gold(I)]hydronium cation [Au2H]+ (1), is predicted. It is shown that 1 is the smallest possible molecular species containing aurophilic contacts. Equilibrium structural parameters, vibrational frequencies and formation energies of 1 from Au+ and AuH, have been calculated, employing a series of highly correlated but available standard relativistic ab initio methods up to CCSD(T) level of theory and all-electron basis sets of quadruple-ζ quality with double polarizations. Relativistic effects have been taken into account by employing pseudorelativistic electron core potentials (ECP) or a scalar relativistic treatment using a Douglas-Kroll-Heß Hamiltonian of 2nd, 3rd and 4th order (DKH2, DKH3, DKH4).

Ab Initio Determination of Atomic Structure and Stark Broadening Parameters: Pb IV and Recent Results

2011 ◽  
Vol 20 (4) ◽  
Author(s):  
R. Hamdi ◽  
N. Ben Nessib ◽  
M. S. Dimitrijević ◽  
S. Sahal-Bréchot
Keyword(s):  
Ab Initio ◽  
Atomic Structure ◽  
Energy Levels ◽  
Relativistic Effects ◽  
Spectral Lines ◽  
Oscillator Strengths ◽  
Perturbation Approach ◽  
Stark Broadening ◽  
Relativistic Approach

AbstractWe present a review of our previous ab initio calculations of Stark broadening parameters using semi-classical perturbation method for the calculation of Stark widths and shifts, and the SUPERSTRUCURE (SST) code for the determination of atomic structure. SST code takes into account the configuration interactions and relativistic effects. New results are also presented for some spectral lines of Pb IV. Energy levels and oscillator strengths are calculated using Hartree-Fock relativistic approach, and the Stark broadening parameters are determined using a semiclassical perturbation approach.

Determination of acidic dissociation constants of L-phenylalanyl-glycine and L-alanyl-L-alanine in water using ab initio methods

2014 ◽  
Vol 2 (42) ◽  
pp. 263-263
Author(s):  
Farhoush Kiani ◽  
Mahmoud Tajbakhsh ◽  
Fereydoon Ashrafi ◽  
Nesa Shafiei ◽  
Azar Bahadori ◽  
...  
Keyword(s):  
Ab Initio ◽  
Dissociation Constants ◽  
Ab Initio Methods ◽  
Acidic Dissociation

Study of the structure and stability of aqua ions La(H2O) n 3+ (n = 8, 9) by ab initio methods

2008 ◽  
Vol 53 (8) ◽  
pp. 1249-1255 ◽  
Author(s):  
V. Yu. Buz’ko ◽  
I. V. Sukhno ◽  
M. B. Buz’ko ◽  
A. A. Polushin ◽  
V. T. Panyushkin
Keyword(s):  
Ab Initio ◽  
Ab Initio Methods ◽  
Structure And Stability

High-throughput and data mining with ab initio methods

2004 ◽  
Vol 16 (1) ◽  
pp. 296-301 ◽  
Author(s):  
Dane Morgan ◽  
Gerbrand Ceder ◽  
Stefano Curtarolo
Keyword(s):  
Data Mining ◽  
Ab Initio ◽  
High Throughput ◽  
Ab Initio Methods
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