Correlated-Gaussian calculations of the ground and low-lying excited states of the boron atom

Sergiy Bubin, Ludwik Adamowicz

Research output: Contribution to journalArticle

21 Citations (Scopus)

Abstract

Benchmark variational calculations of the four lowest 2P and 2S states of the boron atom (including the ground state) have been performed. The wave functions of the states have been expanded in terms of all-particle explicitly correlated Gaussian basis functions and the finite mass of the nucleus has been explicitly accounted for. Variational upper bounds for the nonrelativistic finite- and infinite-nuclear-mass energies of all considered states have been obtained with the relative convergence of the order of 10-7-10 -8. Expectation values of the powers of the inter-particle distances and Dirac δ functions depending on those distances have also been computed. These calculations provide reference values that can be used to test other high-level quantum chemistry methods.

Original languageEnglish (US)
Article number022505
JournalPhysical Review A
Volume83
Issue number2
DOIs
StatePublished - Feb 16 2011

Fingerprint

boron
quantum chemistry
excitation
atoms
wave functions
nuclei
ground state
energy

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Correlated-Gaussian calculations of the ground and low-lying excited states of the boron atom. / Bubin, Sergiy; Adamowicz, Ludwik.

In: Physical Review A, Vol. 83, No. 2, 022505, 16.02.2011.

Research output: Contribution to journalArticle

@article{cf7df2a8485b4a03b2609c0eeae8b8eb,
title = "Correlated-Gaussian calculations of the ground and low-lying excited states of the boron atom",
abstract = "Benchmark variational calculations of the four lowest 2P and 2S states of the boron atom (including the ground state) have been performed. The wave functions of the states have been expanded in terms of all-particle explicitly correlated Gaussian basis functions and the finite mass of the nucleus has been explicitly accounted for. Variational upper bounds for the nonrelativistic finite- and infinite-nuclear-mass energies of all considered states have been obtained with the relative convergence of the order of 10-7-10 -8. Expectation values of the powers of the inter-particle distances and Dirac δ functions depending on those distances have also been computed. These calculations provide reference values that can be used to test other high-level quantum chemistry methods.",
author = "Sergiy Bubin and Ludwik Adamowicz",
year = "2011",
month = "2",
day = "16",
doi = "10.1103/PhysRevA.83.022505",
language = "English (US)",
volume = "83",
journal = "Physical Review A",
issn = "2469-9926",
publisher = "American Physical Society",
number = "2",

}

TY - JOUR

T1 - Correlated-Gaussian calculations of the ground and low-lying excited states of the boron atom

AU - Bubin, Sergiy

AU - Adamowicz, Ludwik

PY - 2011/2/16

Y1 - 2011/2/16

N2 - Benchmark variational calculations of the four lowest 2P and 2S states of the boron atom (including the ground state) have been performed. The wave functions of the states have been expanded in terms of all-particle explicitly correlated Gaussian basis functions and the finite mass of the nucleus has been explicitly accounted for. Variational upper bounds for the nonrelativistic finite- and infinite-nuclear-mass energies of all considered states have been obtained with the relative convergence of the order of 10-7-10 -8. Expectation values of the powers of the inter-particle distances and Dirac δ functions depending on those distances have also been computed. These calculations provide reference values that can be used to test other high-level quantum chemistry methods.

AB - Benchmark variational calculations of the four lowest 2P and 2S states of the boron atom (including the ground state) have been performed. The wave functions of the states have been expanded in terms of all-particle explicitly correlated Gaussian basis functions and the finite mass of the nucleus has been explicitly accounted for. Variational upper bounds for the nonrelativistic finite- and infinite-nuclear-mass energies of all considered states have been obtained with the relative convergence of the order of 10-7-10 -8. Expectation values of the powers of the inter-particle distances and Dirac δ functions depending on those distances have also been computed. These calculations provide reference values that can be used to test other high-level quantum chemistry methods.

UR - http://www.scopus.com/inward/record.url?scp=79951796349&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=79951796349&partnerID=8YFLogxK

U2 - 10.1103/PhysRevA.83.022505

DO - 10.1103/PhysRevA.83.022505

M3 - Article

VL - 83

JO - Physical Review A

JF - Physical Review A

SN - 2469-9926

IS - 2

M1 - 022505

ER -