Roothaan-Hartree-Fock Ground-State Atomic Wave Functions: Slater-Type Orbital Expansions and Expectation Values for Z = 2-54

Bunge, Carlos F.; Barrientos, José A.; Bunge, Annik Vivier

doi:10.1006/adnd.1993.1003

Cited by 459 publications

(274 citation statements)

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“…The most important basic input for evaluating all these potentials is the charge density of the target. We have used the atomic charge density derived from the Hartree-Fock wave functions of Bunge et al [31]. The e-molecule system is more complex as compared to the e-atom system.…”

Section: High-energy Formalismmentioning

confidence: 99%

“…In the case of CH 3 and OH, we reduce the system to single center by expanding the charge density of the lighter hydrogen atoms at the center of the heavier carbon or oxygen atom by employing the Bessel function expansion given in Gradshetyn and Ryzhik [34]. The spherically averaged molecular charge density ρ(r) is determined from the constituent atomic charge density using the Hartree-Fock wave functions of Bunge et al [31]. The molecular charge density ρ(r) so obtained is renormalized to incorporate the covalent bonding [35].…”

Section: High-energy Formalismmentioning

confidence: 99%

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Computation of electron-impact rotationally elastic total cross sections for methanol over an extensive range of impact energy (0.1 – 2000 eV)

Vinodkumar¹,

Limbachiya²,

Barot³

et al. 2013

Phys. Rev. A

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Theoretical rotationally elastic total cross sections for electron scattering from methanol over the incident energy range 0.1-2000 eV are presented. The computation of such cross sections for methanol is reported over such an extended energy range. We have employed two distinct formalisms to compute the cross sections across this energy range; between 0.1 eV and the ionization threshold of the target we have used the ab initio R-matrix method, while at higher energies the spherical complex optical potential method is invoked. The results from both formalisms match quite well at energies where they overlap and hence imply that they are consistent with each other. These total cross-section results are also in very good agreement with available experimental data and earlier theoretical data. The composite methodology employed here is well established and can be used to predict cross sections for other targets where data is scarce or not available.

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Section: High-energy Formalismmentioning

confidence: 99%

Section: High-energy Formalismmentioning

confidence: 99%

Computation of electron-impact rotationally elastic total cross sections for methanol over an extensive range of impact energy (0.1 – 2000 eV)

Vinodkumar¹,

Limbachiya²,

Barot³

et al. 2013

Phys. Rev. A

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“…The quality of the results here reported can be visualized in Figure A where we plot the relative error (in %) of our ground state energy with respect to the HF one [2] as compared to the relative error of the numerical solution [6]. In the present work the relative error is nearly constant for all the atoms considered.…”

Section: Algorithmmentioning

confidence: 63%

“…For the Slater-type orbitals we have used the same values of M l and {n j l } in equations (10) and (11) respectively as in the Roothaan-Hartree-Fock solution of Ref. [2]. With respect to the parameterization of the effective potential the number of basis functions used to expand the effective potential is incremented systematically until convergence is reached.…”

Section: Algorithmmentioning

confidence: 99%

“…The optimized central effective potential is also given in a parameterized form. The radial part of the atomic orbitals is expanded in a basis set of Slater-type functions as in the Roothaan-Hartree-Fock method [1,2]. The effective potential is parameterized in terms of yukawian functions times powers of r in such a way that the asymptotic exact behavior is fulfilled and all the integrals involved can be calculated analytically.…”

Section: Introductionmentioning

confidence: 99%

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Parameterized optimized effective potential for the ground state of the atoms He through Xe

Sarsa

Gálvez

Buendı́a

2004

Atomic Data and Nuclear Data Tables

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Estimating correlation energy of diatomic molecules and atoms with neural networks

1997

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The electronic correlation energy of diatomic molecules and heavy atoms is estimated using a back propagation neural network approach. The supervised learning is accomplished using known exact results of the electronic correlation energy. The recall rate, that is, the performance of the net in recognizing the training set, is about 96%. The correctness of values given to the test set and prediction rate is at the 90% level. We generate tables for the electronic correlation energy of several diatomic molecules and all the neutral atoms up to radon (Rn). © 1997 by John Wiley & Sons, Inc. J Comput Chem 18: 1407–1414, 1997

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Roothaan-Hartree-Fock Ground-State Atomic Wave Functions: Slater-Type Orbital Expansions and Expectation Values for Z = 2-54

Cited by 459 publications

References 0 publications

Computation of electron-impact rotationally elastic total cross sections for methanol over an extensive range of impact energy (0.1 – 2000 eV)

Computation of electron-impact rotationally elastic total cross sections for methanol over an extensive range of impact energy (0.1 – 2000 eV)

Parameterized optimized effective potential for the ground state of the atoms He through Xe

Estimating correlation energy of diatomic molecules and atoms with neural networks

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