Ruiz MB (2019)
Publication Type: Book chapter / Article in edited volumes
Publication year: 2019
Publisher: Academic Press Inc.
Edited Volumes: Advances in Quantum Chemistry
DOI: 10.1016/bs.aiq.2019.04.006
Configuration Interaction (CI) calculations on the ground state of the B anion are carried out using a small basis set of Slater orbitals [7s6p5d4f3g]. About 1600 configurations have been selected according to their contribution to the total energy. One set of exponents is optimized for the whole expansion. Using a CI computer program with Slater orbitals from our previous publication (Ruiz and Tröger, 2018), written with the purpose of calculating the ground state of carbon atom, we have obtained an energy of − 24.65090936 a.u. for the ground 3P state of the boron anion. For the electron affinity (EA) of the boron atom we have considered a previous similar calculation on the 2P ground state of boron atom obtaining 293.2 meV, which is comparable to other theoretical calculations and the experimental value 279.723(25) meV. The low-lying 3P excited states of the boron anion have been determined employing a shorter wave function expansion consisting of about 1000 configurations. These states have the energies − 24.57876395 a.u., − 24.54146848 a.u. and − 24.50013781 a.u., respectively.
APA:
Ruiz, M.B. (2019). Configuration interaction study of the 3P ground and low-lying states of the boron anion. The boron electron affinity. In Advances in Quantum Chemistry. Academic Press Inc..
MLA:
Ruiz, María Belén. "Configuration interaction study of the 3P ground and low-lying states of the boron anion. The boron electron affinity." Advances in Quantum Chemistry. Academic Press Inc., 2019.
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