Theoretical and Computational Chemistry

Description of Two-particle One-hole Electronic Resonances using Orbital Stabilization Methods

Mushir Thodika Temple University
,

Abstract

Two-particle one-hole (2p-1h) resonances are elusive to accurate characterization, their decay to the neutral state being a two-electron process.
Although in limited cases single reference methods can be used, a proper description of a 2p-1h resonant state entails a multi-configurational treatment of the reference wavefunction. In this work we test the performance of the orbital stabilization method to characterize the 2p-1h resonances found in water and benzene. We employ a set of two multi-reference approaches, namely the restricted active space self-consistent field and multi-reference configuration interaction, as well as, the single reference method, equation of motion for electron attachment coupled-cluster with singles and doubles, in the case of benzene.
We further explore the resonant channel mixing in benzene between the B2g shape resonance and 2p-1h resonance, a phenomenon which has been mentioned quite often in experimental studies.

Content

Thumbnail image of LaTeX_Template_for_American_Chemical_Society__ACS__Journal_Submissions (1).pdf
download asset LaTeX_Template_for_American_Chemical_Society__ACS__Journal_Submissions (1).pdf 0.64 MB [opens in a new tab]