DOI: 10.1063/1.447942. General-model-space perturbation theory: Excitation and ionization of N2

General-model-space perturbation theory: Excitation and ionization of N2

10.1063/1.447942

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Vertical excitation and ionization energies are calculated by diagrammatic many-body perturbation theory (MBPT) for 20 states of N2 and N+2 at R=2.068 bohr. Nondegenerate or degenerate MBPT with complete or incomplete model spaces is employed, depending on the molecular state. A variety of zero-order Hamiltonians (H0) is tried. It is found that [2/1] Padé approximants depend little on the choice of H0, making them superior to straightforward summation to third order. They also provide good approximations to the CI limit for the basis (average error for all states 0.35 eV).

Bibliography

Kaldor, U. (1984). General-model-space perturbation theory: Excitation and ionization of N2. The Journal of Chemical Physics, 81(5), 2406â2410.

Authors 1

Uzi Kaldor (first)

References 42 Referenced 53

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Dates

Type	When
Created	22 years, 6 months ago (Feb. 28, 2003, 12:34 p.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 9:23 p.m.)
Indexed	1 year, 6 months ago (Feb. 10, 2024, 10:57 p.m.)
Issued	41 years ago (Sept. 1, 1984)
Published	41 years ago (Sept. 1, 1984)
Published Print	41 years ago (Sept. 1, 1984)

Funders 0

None

BibTeX

@article{Kaldor_1984, title={General-model-space perturbation theory: Excitation and ionization of N2}, volume={81}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.447942}, DOI={10.1063/1.447942}, number={5}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Kaldor, Uzi}, year={1984}, month=sep, pages={2406–2410} }

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