ScholarLens Back to search
1999•The Journal of Chemical PhysicsRequires access

Complete active space self-consistent field and multireference configuration interaction studies of the differences between the low-lying excited states of HO2 and HO2–H2O

Simone Aloisio, Yumin Li, Joseph S. Francisco

Open publisher page 31 citations

Abstract

The vertical excitation energies for the three lowest excited states of HO2 and the HO2–H2O complex and the molecular orbitals of the HO2–H2O complex map to the excited states have been calculated with complete active space self-consistent field and multireference configuration interaction (CASSCF) and (MRCI) methods of the corresponding states of HO2. Significant differences between the vertical excited state energies of HO2 and the HO2–H2O complex are found.

About this research paper

What this paper is about

The vertical excitation energies for the three lowest excited states of HO2 and the HO2–H2O complex and the molecular orbitals of the HO2–H2O complex map to the excited states have been calculated with complete active space self-consistent field and multireference configuration interaction (CASSCF) and (MRCI) methods of the corresponding states of HO2. Significant differences between the vertical excited state energies of HO2 and the HO2–H2O complex are found.

Why it matters

OpenAlex reports 31 citations for this work. Citation counts describe recorded attention and do not establish research quality.

Key contribution

A contribution statement is not available in the OpenAlex record.

Method / approach

Method details are not available in the OpenAlex metadata.

Main findings

Findings are not separately available in the OpenAlex metadata.

Limitations

Limitations are not available in the OpenAlex metadata.

Applications

Application details are not available in the OpenAlex metadata.

Available abstract

The vertical excitation energies for the three lowest excited states of HO2 and the HO2–H2O complex and the molecular orbitals of the HO2–H2O complex map to the excited states have been calculated with complete active space self-consistent field and multireference configuration interaction (CASSCF) and (MRCI) methods of the corresponding states of HO2. Significant differences between the vertical excited state energies of HO2 and the HO2–H2O complex are found.

Key concepts: Excited state, Multireference configuration interaction, Complete active space, Configuration interaction, Atomic physics, Excitation, Atomic orbital, Chemistry

Related papers

Related paper 1Related paper 2
Back to paper searchBrowse research topicsOriginal source
Complete active space self-consistent field and multireference configuration interaction studies of the differences between the low-lying excited states of HO2 and HO2–H2O — Research Paper | ScholarLens