Explicitly correlated wave function for a boron atom
نویسندگان
چکیده
We present results of high-precision calculations for a boron atom’s properties using wave functions expanded in the explicitly correlated Gaussian basis. We demonstrate that the well-optimized 8192 basis functions enable a determination of energy levels, ionization potential, and fine and hyperfine splittings in atomic transitions with nearly parts per million precision. The results open a window to a spectroscopic determination of nuclear properties of boron including the charge radius of the proton halo in the B nucleus.
منابع مشابه
Electron pair properties for the helium atom from explicitly correlated wave functions
Starting from a compact and accurate explicitly correlated wave function a systematic study of two-body properties in both position and momentum space has been performed for the He atom. A systematic comparison with the values obtained from both a multi-configuration Hartree–Fock and a Hylleraas (when available) wave function is performed. The wave function and the different expectation values ...
متن کاملWave functions and two-electron probability distributions of the Hooke’s-law atom and helium
The Hooke’s-law atom ~hookium! provides an exactly soluble model for a two-electron atom in which the nuclear-electron Coulombic attraction has been replaced by a harmonic one. Starting from the known exact position-space wave function for the ground state of hookium, we present the momentum-space wave function. We also look at the intracules, two-electron probability distributions, for hookium...
متن کاملExcited states of beryllium atom from explicitly correlated wave functions
A study of the first excited states of beryllium atom starting from explicitly correlated wave functions is carried out. Several properties are obtained and discussed focusing on the analysis of the Hund’s rules in terms of the single-particle and electron pair intracule and extracule densities. A systematic study of the differences on the electronic distributions of the singlet and triplet sta...
متن کاملCorrelated wave functions for the ground and some excited states of the iron atom.
We study the states arising from the [Ar]4s(2)3d6 and [Ar]4s(1)3d7 configurations of iron atom with explicitly correlated wave functions. The variational wave function is the product of the Jastrow correlation factor times a model function obtained within the parametrized optimized effective potential framework. A systematic analysis of the dependence of both the effective potential and the cor...
متن کامل1s22p3 and 1s22s23l, l = s,p,d, excited states of boron isoelectronic series from explicitly correlated wave functions.
For some members of the boron isoelectronic series and starting from explicitly correlated wave functions, six low-lying excited states have been studied. Three of them arise from the 1s(2)2p(3) configuration, and the other three from the 1s(2)2s(2)3l, l = s,p,d, configurations. This work follows a previous one on both the 1s(2)2s(2)2p-(2)P ground state and the four excited states coming from t...
متن کامل