Vibronic Coupling Effects in the Photoelectron Spectrum of Ozone: A Coupled-Cluster ApproachClick to copy article linkArticle link copied!
- Paweł WójcikPaweł WójcikDepartment of Chemistry, University of Southern California, Los Angeles, California 90089, United StatesMore by Paweł Wójcik
- Hanna ReislerHanna ReislerDepartment of Chemistry, University of Southern California, Los Angeles, California 90089, United StatesMore by Hanna Reisler
- Péter G. SzalayPéter G. SzalayLaboratory of Theoretical Chemistry, Institute of Chemistry, ELTE Eötvös Loránd University, Pázmány Péter stny. 1/A, Budapest H-1117, HungaryMore by Péter G. Szalay
- Anna I. Krylov*Anna I. Krylov*Email: [email protected]Department of Chemistry, University of Southern California, Los Angeles, California 90089, United StatesMore by Anna I. Krylov
- John F. Stanton*John F. Stanton*Email: [email protected]Laboratory of Theoretical Chemistry, Institute of Chemistry, ELTE Eötvös Loránd University, Pázmány Péter stny. 1/A, Budapest H-1117, HungaryQuantum Theory Project, Departments of Chemistry and Physics, University of Florida, Gainesville, Florida 32611, United StatesMore by John F. Stanton
Abstract

One of the most important areas of application for equation-of-motion coupled-cluster (EOM-CC) theory is the prediction, simulation, and analysis of various types of electronic spectra. In this work, the EOM-CC method for ionized states, known as EOM-IP-CC, is applied to the closely lying and coupled pair of states of the ozone cation─X̃2A1 and Ã2B2─using highly accurate treatments including up to the full single, double, triple, and quadruple excitations (EOM-IP-CCSDTQ). Combined with a venerable and powerful method for calculating vibronic spectra from the Hamiltonian produced by EOM-IP-CC calculations, the simulations yield a spectrum that is in good agreement with the photoelectron spectrum of ozone. Importantly, the calculations suggest that the adiabatic gap separating these two electronic states is somewhat smaller than currently thought; an assignment of the simulated spectrum together with more precise band positions of the experimental measurements suggests T00 = 1,368 ± 65 cm–1.
Cited By
This article has not yet been cited by other publications.
Article Views
Altmetric
Citations
Article Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.
Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.
The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated.