Efficient configuration-interaction models for photoionization of molecular dimers
arxiv(2024)
摘要
We present R-matrix calculations of photoionization of molecular monomers and
dimers, focusing on ammonia (NH3) and formic acid (HCOOH), utilizing
configuration-interaction models including the Occupation-Restricted Multiple
Active Space (ORMAS) approach. We show that ORMAS is a highly efficient choice
for calculating photoionization observables, yielding results that are in
excellent agreement with those obtained using the much more demanding
configuration-interaction method, Complete Active Space (CAS). We demonstrate
that models incorporating single and double (SD) excitations with respect to
the Hartree-Fock configuration provide good agreement with experimental data.
The approach developed here can be readily applied to study photoionization in
complex molecular systems.
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