State of the Art of Molecular Electronic Structure Computations: Correlation Methods, Basis Sets and More (Advances in Quantum Chemistry)

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State of the Art of Molecular Electronic Structure Computations: Correlation Methods, Basis Sets and More (Advances in Quantum Chemistry)

Hoggan, Philip E. (EDT)/ Ancarani, Lorenzo Ugo (EDT)

ウェブストア価格 ¥49,673（本体¥45,158）
Academic Press Inc（2019/09発売）
外貨定価 US$ 245.00
ポイント 451pt

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製本 Hardcover:ハードカバー版／ページ数 360 p.
言語 ENG
商品コード 9780128161746
DDC分類 541.28

Full Description

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.

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