Continuum contributions to dipole oscillator-strength sum rules for hydrogen in finite basis sets

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Standard

Continuum contributions to dipole oscillator-strength sum rules for hydrogen in finite basis sets. / Oddershede, Jens; Ogilvie, John F.; Sauer, Stephan P. A.; Sabin, John R.

Advances in Quantum Chemistry: Ratner Volume. red. / John Sabin; Erkki Brandas. Bind 75 Elsevier, 2017. s. 229-241 (Advances in Quantum Chemistry).

Publikation: Bidrag til bog/antologi/rapport › Bidrag til bog/antologi › Forskning › fagfællebedømt

Harvard

Oddershede, J, Ogilvie, JF, Sauer, SPA & Sabin, JR 2017, Continuum contributions to dipole oscillator-strength sum rules for hydrogen in finite basis sets. i J Sabin & E Brandas (red), Advances in Quantum Chemistry: Ratner Volume. bind 75, Elsevier, Advances in Quantum Chemistry, s. 229-241. https://doi.org/10.1016/bs.aiq.2017.02.001

APA

Oddershede, J., Ogilvie, J. F., Sauer, S. P. A., & Sabin, J. R. (2017). Continuum contributions to dipole oscillator-strength sum rules for hydrogen in finite basis sets. I J. Sabin, & E. Brandas (red.), Advances in Quantum Chemistry: Ratner Volume (Bind 75, s. 229-241). Elsevier. Advances in Quantum Chemistry https://doi.org/10.1016/bs.aiq.2017.02.001

Vancouver

Oddershede J, Ogilvie JF, Sauer SPA, Sabin JR. Continuum contributions to dipole oscillator-strength sum rules for hydrogen in finite basis sets. I Sabin J, Brandas E, red., Advances in Quantum Chemistry: Ratner Volume. Bind 75. Elsevier. 2017. s. 229-241. (Advances in Quantum Chemistry). https://doi.org/10.1016/bs.aiq.2017.02.001

Author

Oddershede, Jens ; Ogilvie, John F. ; Sauer, Stephan P. A. ; Sabin, John R. / Continuum contributions to dipole oscillator-strength sum rules for hydrogen in finite basis sets. Advances in Quantum Chemistry: Ratner Volume. red. / John Sabin ; Erkki Brandas. Bind 75 Elsevier, 2017. s. 229-241 (Advances in Quantum Chemistry).

Bibtex

@inbook{001adada9f07460086f62c1788b27f6e,
title = "Continuum contributions to dipole oscillator-strength sum rules for hydrogen in finite basis sets",
abstract = "Calculations of the continuum contributions to dipole oscillator sum rules for hydrogen are performed using both exact and basis-set representations of the stick spectra of the continuum wave function. We show that the same results are obtained for the sum rules in both cases, but that the convergence towards the final results with increasing excitation energies included in the sum over states is slower in the basis-set cases when we use the best basis. We argue also that this conclusion most likely holds also for larger atoms or molecules.",
keywords = "Faculty of Science, Hydrogen atoms, Oscillator strengths, Quantum Chemistry, ab initio calculations",
author = "Jens Oddershede and Ogilvie, {John F.} and Sauer, {Stephan P. A.} and Sabin, {John R.}",
year = "2017",
doi = "10.1016/bs.aiq.2017.02.001",
language = "English",
volume = "75",
series = "Advances in Quantum Chemistry",
publisher = "Elsevier",
pages = "229--241",
editor = "{ Sabin}, { John} and Brandas, {Erkki }",
booktitle = "Advances in Quantum Chemistry",
address = "Netherlands",

}

RIS

TY - CHAP

T1 - Continuum contributions to dipole oscillator-strength sum rules for hydrogen in finite basis sets

AU - Oddershede, Jens

AU - Ogilvie, John F.

AU - Sauer, Stephan P. A.

AU - Sabin, John R.

PY - 2017

Y1 - 2017

N2 - Calculations of the continuum contributions to dipole oscillator sum rules for hydrogen are performed using both exact and basis-set representations of the stick spectra of the continuum wave function. We show that the same results are obtained for the sum rules in both cases, but that the convergence towards the final results with increasing excitation energies included in the sum over states is slower in the basis-set cases when we use the best basis. We argue also that this conclusion most likely holds also for larger atoms or molecules.

AB - Calculations of the continuum contributions to dipole oscillator sum rules for hydrogen are performed using both exact and basis-set representations of the stick spectra of the continuum wave function. We show that the same results are obtained for the sum rules in both cases, but that the convergence towards the final results with increasing excitation energies included in the sum over states is slower in the basis-set cases when we use the best basis. We argue also that this conclusion most likely holds also for larger atoms or molecules.

KW - Faculty of Science

KW - Hydrogen atoms

KW - Oscillator strengths

KW - Quantum Chemistry

KW - ab initio calculations

U2 - 10.1016/bs.aiq.2017.02.001

DO - 10.1016/bs.aiq.2017.02.001

M3 - Book chapter

VL - 75

T3 - Advances in Quantum Chemistry

SP - 229

EP - 241

BT - Advances in Quantum Chemistry

A2 - Sabin, John

A2 - Brandas, Erkki

PB - Elsevier

ER -

ID: 178690413