Low-Lying Ionization Potentials of B3N and Photodetachment Energies of B3N- Using the Multiconfigurational Spin Tensor Electron Propagator Method

S. Mahalakshmi,Danny L. Yeager

doi:10.1007/978-94-017-0448-9_23

Low-Lying Ionization Potentials of B3N and Photodetachment Energies of B3N- Using the Multiconfigurational Spin Tensor Electron Propagator Method

S. Mahalakshmi, Danny L. Yeager

https://doi.org/10.1007/978-94-017-0448-9_23

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Publication Date: Jan 1, 2004

Citations: 6

Affiliation: Texas A&M University

#Multiconfigurational Spin Tensor Electron Propagator #Spin Tensor Electron Propagator Method + Show 8 more

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Abstract

The multiconfigurational spin tensor electron propagator method (MCSTEP) is a Green’s function based approach for directly calculating accurately the low-lying ionization potentials (IPs) and electron affinities (EAs) of highly correlated closed and open shell molecules. We have applied MCSTEP to determine the vertical ionization potentials and adiabatic ionization potentials of B3N and B3N. To the best of our knowledge, this is the first time the vertical and adiabatic IPs of B3N have been reported. The MCSTEP photodetachment energies (PDEs) of B3N are in good agreement with experimental values.

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