Exponentially correlated Hylleraas-configuration interaction studies of atomic systems. II. Non-relativistic energies of the 1 S-1 through 6 S-1 states of the Li+ ion

Sims JS, Padhy B, Ruiz MB (2021)

Publication Type: Journal article

Publication year: 2021

Journal

International Journal of Quantum Chemistry Wiley-Blackwell

DOI: 10.1002/qua.26823

Abstract

The exponentially correlated Hylleraas-configuration interaction wave function (E-Hy-CI) is a generalization of the Hylleraas-configuration interaction (Hy-CI) in which the single r(ij) of an Hy-CI wave function is generalized to the generic type r(ij)(nu ij)e(-omega ijrij). This type of correlation has the right behavior both in the vicinity of the r(ij) cusp and as r(ij) goes to infinity; this work shows that wave functions containing both linear and exponential r(ij) factors converge more rapidly than either one alone for low-lying excited states of S-1 symmetry. E-Hy-CI variational calculations with up to 8568 configurations lead to a nonrelativistic energy of -7.2799 1341 2669 3059 6491 6759 hartree for the 1 S-1 ground state of the Li+ ion.

Authors with CRIS profile

Maria Belen Ruiz Ruiz Lehrstuhl für Theoretische Chemie

Involved external institutions

National Institute of Standards and Technology (NIST) US United States (USA) (US) Khallikote Autonomous College IN India (IN)

How to cite

APA:

Sims, J.S., Padhy, B., & Ruiz, M.B. (2021). Exponentially correlated Hylleraas-configuration interaction studies of atomic systems. II. Non-relativistic energies of the 1 S-1 through 6 S-1 states of the Li+ ion. International Journal of Quantum Chemistry. https://dx.doi.org/10.1002/qua.26823

MLA:

Sims, James S., Bholanath Padhy, and María Belén Ruiz. "Exponentially correlated Hylleraas-configuration interaction studies of atomic systems. II. Non-relativistic energies of the 1 S-1 through 6 S-1 states of the Li+ ion." International Journal of Quantum Chemistry (2021).

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