State of The Art of Molecular Electronic Structure Computations: Correlation Methods, Basis Sets and More (eBook, ePUB)

• Format: ePub

Produktbeschreibung

State of the Art of Molecular Electronic Structure Computations: Correlation Methods, Basis Sets and More, Volume 79 in the Advances in Quantum Chemistry series, presents surveys of current topics in this rapidly developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry and biology. Chapters in this new release include Computing accurate molecular properties in real space using multiresolution analysis, Self-consistent electron-nucleus cusp correction for molecular orbitals, Correlated methods for computational spectroscopy, Potential energy curves for the NaH molecule and its cation with the cock space coupled cluster method, and much more.

• Presents surveys of current topics in this rapidly-developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry and biology
• Features detailed reviews written by leading international researchers

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Produktdetails

• Verlag: Elsevier Science & Techn.
• Seitenzahl: 360
• Erscheinungstermin: 7. September 2019
• Englisch
• ISBN-13: 9780128161753
• Artikelnr.: 61681896

Autorenporträt

Lorenzo Ugo Ancarani is at Université de Lorraine, Metz, France

Inhaltsangabe

1. Computing accurate molecular properties in real space using multiresolution analysis



Florian A. Bischoff



2. Hypergeometric orthogonal polynomials as expansion basis sets for atomic and molecular orbitals: The Jacobi ladder



Cecilia Coletti, Vincenzo Aquilanti and Federico Palazzetti



3. Two-dimensional Sturmian basis set for bound state calculations



Juan Martin Randazzo and Lorenzo Ugo Ancarani



4. Normalizing cluster wavefunctions in the interstitial region within the muffin-tin approximation



Daniel Gebremedhin, Charles Weatherford and Brian Wilson



5. Self-consistent electron-nucleus cusp correction for molecular orbitals



Pierre-Francois Loos, Anthony Scemama and Michel Caffarel



6. Configuration interaction study of the ³P ground and low-lying states of the boron anion: The boron electron affinity



María Belén Ruiz



7. Advances in approximate natural orbital functional theory



Ion Mitxelena, Mario Piris and Jesus M. Ugalde



8. Collision processes in atoms and molecules using effective potentials



Alejandra M.P. Mendez, Dario M. Mitnik and Jorge E. Miraglia



9. Unified construction of Fermi, Pauli, and exchange-correlation potentials



Viktor N. Staroverov and Egor Ospadov



10. Potential energy curves of the NaH molecule and its cation with the Fock space coupled cluster method



Artur Lison, Monika Musial and Stanislaw A. Kucharski



11. An analysis of the performance of coupled cluster methods for K-edge core excitations and ionizations using standard basis sets



Johanna P. Carbone, Lan Cheng, Rolf H. Myhre, Devin Matthews, Henrik Koch and Sonia Coriani



12. Determination of electronic couplings in the singlet fission process using a nonorthogonal configuration interaction approach



Luis Enrique Aguilar Suarez, R. K. Kathir, Enrico Siagri, Remco W. A. Havenith and Shirin Faraji



13. Diagnosis of two evaluation paths to density-based descriptors of molecular electronic transitions



Gabriel Breuil, Kaltrina Shehu, Elise Lognon, Sylvain Pitie, Benjamin Lasorne

and Thibaud Etienne



14. Physisorption energy of H and H2 on clean Pt(111) as a useful surface energy reference in Quantum Monte Carlo calculation



Rajesh O. Sharma and Philip E. Hoggan



15. Stability after confinement of the H atom



Milagros F. Morcillo, Enrique F. Borja, Jose M. Alcaraz-Pelegrina and

Antonio Sarsa