Nonrelativistic CI calculations for B⁺, B, and B⁻ ground states

Abstract

ABSTRACT:State of the art configuration interaction (CI) techniques are used to obtain the best possible nonrelativistic CI results for B + , B, and B − ground states using energy-optimized basis sets of 252, 294, and 294 radial Slater-type functions, respectively.

Application of Löwdin's canonical orthogonalization method to the Slater-type orbital configuration-interaction basis set

“…Although such type of basis has already been able to produce highly accurate results for low‐lying two‐electron states without using extend precision technique, it is very interesting to investigate the reduction effect of the orthogonalization method on the calculation of high‐lying Rydberg states where the required number of basis functions are generally large. Our work can also be considered as the prelusion of applying the orthogonalization method to more complicated systems, such as the three‐ and four‐electron atoms where STOs have been extensively used in full CI calculations and, in these cases, the dimension of basis set is also generally large. It is expected that Löwdin's canonical orthogonalization method would play important roles in overcoming the possible linearly dependent problem and, at the same time, reducing the dimension of basis and resulting in more efficient calculations of various properties relevant to computational and quantum chemistry.…”

Autoionizing states of atomic boron

“…The literature reports several theoretical results for the bound states of B I and related properties calculated by various techniques [49,[55][56][57][58][59][109][110][111][112][113][114][115] and with an accuracy that, in some cases, is very high. A comprehensive set of the experimental bound-state properties of the neutral boron atom are collected, alongside the most reliable theoretical results, in the review by Fuhr and Wiese [116], which comprises results published across several years.…”

“…In the case of a neutral boron atom, however, the photoionization cross sections record is still rather scant. Various studies examined in detail the ground-state energy, the discrete spectrum [42][43][44][45][46][47][48][49][50][51][52][53][54][55][56][57][58][59], the electron affinity [60,61], the electron impact excitation and ionization [62][63][64][65][66], and the 1s core excitation [67] and core photoionization [68,69] of the boron atom. Discrete and photoionization spectra of the B + parent ion have also been computed [70][71][72][73][74][75].…”

Doublet-quartet energy separation in boron: A partitioned-correlation-function-interaction method

“…Using state of the art configuration interaction methods with energy optimized Slater-type orbitals, Almora-Díaz and Bunge [7] obtained a nonrelativistic ground state energy of −24.653 861(2)E h (Hartree units), with an uncertainty of less than 0.5 cm −1 . Recently results from correlated-Gaussian [8] calculations have been reported with a slightly lower energy of −24.653 866 08(250)E h for a nucleus of infinite mass, an energy that increased when the finite mass effect was included.…”