Coupled-cluster calculations of properties of Boron atom as a monovalent system

TL;DR

This paper employs relativistic coupled-cluster calculations to accurately determine energies, hyperfine constants, and transition amplitudes of low-lying boron states, treating boron as a monovalent system for the first time.

Contribution

It introduces a comprehensive coupled-cluster approach for boron, including singles, doubles, and leading triples, achieving high accuracy in properties calculation.

Findings

Energy calculations within 0.2-0.4% of benchmarks

Hyperfine constants reproduced with 1-2% accuracy

Method performance explored at various approximations

Abstract

We present relativistic coupled-cluster (CC) calculations of energies, magnetic-dipole hyperfine constants, and electric-dipole transition amplitudes for low-lying states of atomic boron. The trivalent boron atom is computationally treated as a monovalent system. We explore performance of the CC method at various approximations. Our most complete treatment involves singles, doubles and the leading valence triples. The calculations are done using several approximations in the coupled-cluster (CC) method. The results are within 0.2-0.4% of the energy benchmarks. The hyperfine constants are reproduced with 1-2% accuracy.