### Abstract

Algorithms for calculating the quantum electrodynamics Araki-Sucher correction for n-electron explicitly correlated molecular Gaussian functions with shifted centers are derived and implemented. The algorithms are tested in calculations concerning the H_{2} molecule and applied in ground-state calculations of LiH and molecules. The implementation will significantly increase the accuracy of the calculations of potential energy surfaces of small diatomic and triatomic molecules and their rovibrational spectra.

Language | English (US) |
---|---|

Article number | 065101 |

Journal | Journal of Physics B: Atomic, Molecular and Optical Physics |

Volume | 50 |

Issue number | 6 |

DOIs | |

State | Published - Feb 22 2017 |

### Fingerprint

### Keywords

- molecular quantum electrodynamics
- QED energy correction
- quantum chemistry

### ASJC Scopus subject areas

- Atomic and Molecular Physics, and Optics
- Condensed Matter Physics

### Cite this

^{3}) correction with all-electron molecular explicitly correlated Gaussians.

*Journal of Physics B: Atomic, Molecular and Optical Physics*,

*50*(6), [065101]. DOI: 10.1088/1361-6455/aa56ad

**Algorithms for calculating the leading quantum electrodynamics P(1/r ^{3}) correction with all-electron molecular explicitly correlated Gaussians.** / Stanke, Monika; Jurkowski, Jacek; Adamowicz, Ludwik.

Research output: Contribution to journal › Article

^{3}) correction with all-electron molecular explicitly correlated Gaussians'

*Journal of Physics B: Atomic, Molecular and Optical Physics*, vol 50, no. 6, 065101. DOI: 10.1088/1361-6455/aa56ad

^{3}) correction with all-electron molecular explicitly correlated Gaussians. Journal of Physics B: Atomic, Molecular and Optical Physics. 2017 Feb 22;50(6). 065101. Available from, DOI: 10.1088/1361-6455/aa56ad

}

TY - JOUR

T1 - Algorithms for calculating the leading quantum electrodynamics P(1/r 3) correction with all-electron molecular explicitly correlated Gaussians

AU - Stanke,Monika

AU - Jurkowski,Jacek

AU - Adamowicz,Ludwik

PY - 2017/2/22

Y1 - 2017/2/22

N2 - Algorithms for calculating the quantum electrodynamics Araki-Sucher correction for n-electron explicitly correlated molecular Gaussian functions with shifted centers are derived and implemented. The algorithms are tested in calculations concerning the H2 molecule and applied in ground-state calculations of LiH and molecules. The implementation will significantly increase the accuracy of the calculations of potential energy surfaces of small diatomic and triatomic molecules and their rovibrational spectra.

AB - Algorithms for calculating the quantum electrodynamics Araki-Sucher correction for n-electron explicitly correlated molecular Gaussian functions with shifted centers are derived and implemented. The algorithms are tested in calculations concerning the H2 molecule and applied in ground-state calculations of LiH and molecules. The implementation will significantly increase the accuracy of the calculations of potential energy surfaces of small diatomic and triatomic molecules and their rovibrational spectra.

KW - molecular quantum electrodynamics

KW - QED energy correction

KW - quantum chemistry

UR - http://www.scopus.com/inward/record.url?scp=85014937741&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85014937741&partnerID=8YFLogxK

U2 - 10.1088/1361-6455/aa56ad

DO - 10.1088/1361-6455/aa56ad

M3 - Article

VL - 50

JO - Journal of Physics B: Atomic, Molecular and Optical Physics

T2 - Journal of Physics B: Atomic, Molecular and Optical Physics

JF - Journal of Physics B: Atomic, Molecular and Optical Physics

SN - 0953-4075

IS - 6

M1 - 065101

ER -