Electron affinity of Li7 calculated with the inclusion of nuclear motion and relativistic corrections

Monika Stanke, Dariusz Kȩdziera, Sergiy Bubin, Ludwik Adamowicz

Research output: Contribution to journalArticle

19 Citations (Scopus)

Abstract

Explicitly correlated Gaussian functions have been used to perform very accurate variational calculations for the ground states of Li7 and Li-7. The nuclear motion has been explicitly included in the calculations (i.e., they have been done without assuming the Born-Oppenheimer (BO) approximation). An approach based on the analytical energy gradient calculated with respect to the Gaussian exponential parameters was employed. This led to a noticeable improvement of the previously determined variational upper bound to the nonrelativistic energy of Li-. The Li energy obtained in the calculations matches those of the most accurate results obtained with Hylleraas functions. The finite-mass (non-BO) wave functions were used to calculate the α2 relativistic corrections (α=1c). With those corrections and the α3 and α4 corrections taken from Pachucki and Komasa [J. Chem. Phys. 125, 204304 (2006)], the electron affinity (EA) of Li7 was determined. It agrees very well with the most recent experimental EA.

Original languageEnglish
Article number134107
JournalJournal of Chemical Physics
Volume127
Issue number13
DOIs
Publication statusPublished - 2007
Externally publishedYes

Fingerprint

Electron affinity
electron affinity
inclusions
Born approximation
Born-Oppenheimer approximation
Wave functions
Ground state
energy
wave functions
gradients
ground state

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Electron affinity of Li7 calculated with the inclusion of nuclear motion and relativistic corrections. / Stanke, Monika; Kȩdziera, Dariusz; Bubin, Sergiy; Adamowicz, Ludwik.

In: Journal of Chemical Physics, Vol. 127, No. 13, 134107, 2007.

Research output: Contribution to journalArticle

@article{06bad5ad5e864e9e887ebee4c59bfdee,
title = "Electron affinity of Li7 calculated with the inclusion of nuclear motion and relativistic corrections",
abstract = "Explicitly correlated Gaussian functions have been used to perform very accurate variational calculations for the ground states of Li7 and Li-7. The nuclear motion has been explicitly included in the calculations (i.e., they have been done without assuming the Born-Oppenheimer (BO) approximation). An approach based on the analytical energy gradient calculated with respect to the Gaussian exponential parameters was employed. This led to a noticeable improvement of the previously determined variational upper bound to the nonrelativistic energy of Li-. The Li energy obtained in the calculations matches those of the most accurate results obtained with Hylleraas functions. The finite-mass (non-BO) wave functions were used to calculate the α2 relativistic corrections (α=1c). With those corrections and the α3 and α4 corrections taken from Pachucki and Komasa [J. Chem. Phys. 125, 204304 (2006)], the electron affinity (EA) of Li7 was determined. It agrees very well with the most recent experimental EA.",
author = "Monika Stanke and Dariusz Kȩdziera and Sergiy Bubin and Ludwik Adamowicz",
year = "2007",
doi = "10.1063/1.2755767",
language = "English",
volume = "127",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics Publising LLC",
number = "13",

}

TY - JOUR

T1 - Electron affinity of Li7 calculated with the inclusion of nuclear motion and relativistic corrections

AU - Stanke, Monika

AU - Kȩdziera, Dariusz

AU - Bubin, Sergiy

AU - Adamowicz, Ludwik

PY - 2007

Y1 - 2007

N2 - Explicitly correlated Gaussian functions have been used to perform very accurate variational calculations for the ground states of Li7 and Li-7. The nuclear motion has been explicitly included in the calculations (i.e., they have been done without assuming the Born-Oppenheimer (BO) approximation). An approach based on the analytical energy gradient calculated with respect to the Gaussian exponential parameters was employed. This led to a noticeable improvement of the previously determined variational upper bound to the nonrelativistic energy of Li-. The Li energy obtained in the calculations matches those of the most accurate results obtained with Hylleraas functions. The finite-mass (non-BO) wave functions were used to calculate the α2 relativistic corrections (α=1c). With those corrections and the α3 and α4 corrections taken from Pachucki and Komasa [J. Chem. Phys. 125, 204304 (2006)], the electron affinity (EA) of Li7 was determined. It agrees very well with the most recent experimental EA.

AB - Explicitly correlated Gaussian functions have been used to perform very accurate variational calculations for the ground states of Li7 and Li-7. The nuclear motion has been explicitly included in the calculations (i.e., they have been done without assuming the Born-Oppenheimer (BO) approximation). An approach based on the analytical energy gradient calculated with respect to the Gaussian exponential parameters was employed. This led to a noticeable improvement of the previously determined variational upper bound to the nonrelativistic energy of Li-. The Li energy obtained in the calculations matches those of the most accurate results obtained with Hylleraas functions. The finite-mass (non-BO) wave functions were used to calculate the α2 relativistic corrections (α=1c). With those corrections and the α3 and α4 corrections taken from Pachucki and Komasa [J. Chem. Phys. 125, 204304 (2006)], the electron affinity (EA) of Li7 was determined. It agrees very well with the most recent experimental EA.

UR - http://www.scopus.com/inward/record.url?scp=34948898670&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=34948898670&partnerID=8YFLogxK

U2 - 10.1063/1.2755767

DO - 10.1063/1.2755767

M3 - Article

VL - 127

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 13

M1 - 134107

ER -