Complex multireference configuration interaction calculations for the K-vacancy Auger states of N q+ (q = 2-5) ions

Abstract

Ab initio multireference configuration-interaction theoretical study on the low-lying spin states in binuclear transition-metal complex: Magnetic exchange of [ ( NH 3 ) K-vacancy Auger states of N q+ (q = 2-5) ions are studied by using the complex multireference single-and double-excitation configuration interaction (CMRD-CI) method. The calculated resonance parameters are in good agreement with the available experimental and theoretical data. It shows that the resonance positions and widths converge quickly with the increase of the atomic basis sets in the CMRD-CI calculations; the standard atomic basis set can be employed to describe the atomic K-vacancy Auger states well. The strong correlations between the valence and core electrons play important roles in accurately determining those resonance parameters, Rydberg electrons contribute negligibly in the calculations. Note that it is the first time that the complex scaling method has been successfully applied for the B-like nitrogen. CMRD-CI is readily extended to treat the resonance states of molecules in the near future. C 2016 AIP Publishing LLC. [http://dx

Photoionization Cross-Sections of Carbon-Like N+ Near the K-Edge (390–440 eV)

“…For N + , these authors measured the double-ionisation yield (N 3+ ) and provided resonance assignments based on both ab initio CI calculations using the General Atomic and Molecular Electronic Structure System (GAMESS) package [12] and the results of [8]. Inner-shell photoionization and Auger processes in atomic nitrogen species have also been the subject of a number of theoretical works, see for example [13,14].…”

Photoionization Cross Sections of Carbon-Like N+ near the K-Edge (390 eV - 440 eV)

“…Inner-shell photoionization and Auger processes in atomic nitrogen species have also been the subject of a number of theoretical works, see for example Refs. [13][14].…”

Molecular Auger Decay Rates from Complex-Variable Coupled-Cluster Theory

“…Their integration into existing implementations of quantum-chemical methods 23,[41][42][43][44][45][46] requires extension of the arithmetic to complex numbers and a different normalization of the wave function 47 but the working equations of a particular quantum-chemical method stay the same and no a priori assumption about the wave function of the emitted electron needs to be made. Complex scaling has already been applied to atomic Auger decay, [48][49][50] but no similar applications to molecules have been reported. At the same time, several applications of complex basis functions to other types of resonances such as temporary anions [44][45][46] and molecules in static electric fields have been reported recently.…”