A COMPARISON OF SPIN-ORBIT PARAMETERS

1967 ◽  
Vol 45 (4) ◽  
pp. 1501-1505 ◽  
Author(s):  
Charlotte Froese
Keyword(s):  
Wave Function ◽  
Spin Orbit ◽  
Atomic Wave Function ◽  
Hartree Fock ◽  
Atomic Wave ◽  
Orbit Parameter ◽  
Experimental Values

Hartree–Fock results for some spin-orbit parameters are presented. The calculations are based on the Blume and Watson (1962) expression for the spin-orbit parameter, derived on the assumption that the atomic wave function is antisymmetric.The results are compared with experimental values and it is shown that the earlier conclusions concerning the accuracy of the spin-orbit parameter for 3p and 3d electrons are not valid. The results are also compared with Hartree–Fock–Slater values based on a simplified definition.

Atomic Wave-Function Imaging via Optical Coherence

1995 ◽  
Vol 74 (8) ◽  
pp. 1331-1334
Author(s):  
C. Schnurr ◽  
T. A. Savard ◽  
L. J. Wang ◽  
J. E. Thomas
Keyword(s):  
Wave Function ◽  
Optical Coherence ◽  
Atomic Wave Function ◽  
Atomic Wave

scholarly journals QMC Calculations of Total Energy and Bond Length of Some Polyatomic Organic Molecules

2016 ◽  
Vol 64 ◽  
pp. 63-68
Author(s):  
Sylvester A. Ekong ◽  
David A. Oyegoke
Keyword(s):  
Wave Function ◽  
Total Energy ◽  
Quantum Monte Carlo ◽  
Organic Molecules ◽  
Linus Pauling ◽  
Hartree Fock ◽  
Total Energies ◽  
Experimental Values ◽  
Significant Figures ◽  
Good Agreement

This paper aims at determining the total energy and bond lengths of some polyatomic organic molecules, using quantum Monte Carlo (QMC) CASINO-code. The QMC code employed the VMC and DMC methods in the computations with emphasis on DMC, and using Slater-Jastrow trial wave-function formed from Hartree-Fock orbitals. The calculated results show that our reported values are in good agreement with the experimental values of both Hehre et al., and Linus Pauling. The total energies obtained in this study are 6 significant figures more accurate than those of previous studies.

A Scheme of Interferometric Measurement of an Atomic Wave Function

2000 ◽  
Vol 17 (3) ◽  
pp. 165-167 ◽  
Author(s):  
Zheng-Dong Liu ◽  
Shi-Yao Zhu ◽  
Yu Lin ◽  
Liang Zeng ◽  
Qin-Min Pan
Keyword(s):  
Wave Function ◽  
Atomic Wave Function ◽  
Atomic Wave ◽  
Interferometric Measurement

Über die Berechnung der Korrelationsenergie der Atomelektronen

1960 ◽  
Vol 15 (10) ◽  
pp. 909-926 ◽  
Author(s):  
Levente Szász
Keyword(s):  
Wave Function ◽  
Numerical Calculation ◽  
Ground State ◽  
Correlation Functions ◽  
Correlation Energy ◽  
Wave Functions ◽  
Electron Wave ◽  
Hartree Fock ◽  
Experimental Values ◽  
The One

To calculate the correlation energy of an atom with N electrons we suggest the wave functionwhere à is the antisymmetrizer operator, φ1, φ2, ..., φN are one electron wave functions, and Wjk are correlation functions of the following form:where the constants c j km, n, l are variational parameters. The function (a) is a generalization of thewave function of Hylleraas for He. After a discussion of the properties of our function, an energy expression is derived. Numerical calculation is made for the ground state of the Be atom with the functionwhere φ1 and φ2 are ls wave functions, φ3 and φ4 are 2s wave functions, r1, r2, r3 and r4 are the radial coordinates of the four electrons, r12 and r34 are the distances between the corresponding electrons, and C1 and c2 are variational parameters. Using the one electron wave functions calculated by Roothaan and coll. with the Roothaan procedure, we got the energy value E= -14.624 a. u. while the Hartree-Fock and experimental values are EH,F= -14.570 a. u. and Eexp= -14.668 a. u. respectively. Thus the function (c) gives about one-half of the correlation energy of the Be atom.

Atomic wave function forms

1997 ◽  
Vol 63 (5) ◽  
pp. 1001-1022 ◽  
Author(s):  
S. A. Alexander ◽  
R. L. Coldwell
Keyword(s):  
Wave Function ◽  
Atomic Wave Function ◽  
Atomic Wave

THE EFFECT OF SPREAD OF THE ATOMIC WAVE FUNCTION ON SOME STATISTICAL PROPERTIES OF THE FIELD

2005 ◽  
Vol 03 (02) ◽  
pp. 339-350 ◽  
Author(s):  
K. I. OSMAN
Keyword(s):  
Wave Function ◽  
Phase Distribution ◽  
Single Mode ◽  
Kerr Nonlinearity ◽  
Statistical Properties ◽  
Mass Motion ◽  
Centre Of Mass ◽  
Atomic Wave Function ◽  
Atomic Wave ◽  
Level Atom

This paper deals with the system of a two-level atom interacting with a quantized single-mode standing-wave cavity field, which is entangled with the centre-of-mass motion of the atom under the coexistence of the Kerr nonlinearity. We investigate the effect of the spread of the initial atomic wave function on some quantum statistical properties (such as Q distribution function, entropy and phase distribution) with or without the Kerr-like medium. Numerical computations and a discussion of the results are presented.

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