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Title: Coupled-cluster interpretation of the photoelectron spectrum of Ag$$-\atop{3}$$

Here, we use the scalar relativistic ionized equation-of-motion coupled-cluster (IP-EOMCC) approaches to investigate the photoelectron spectrum of Ag$$-\atop{3}$$, examining the effects of basis set, number of correlated electrons, level of applied theory including up to 3-hole-2-particle terms, and geometry relaxation. By employing an IP-EOMCC-based extrapolation scheme, we are able to provide an accurate interpretation and complete assignment of peaks and other key features in the experimentally observed spectra, including electron binding energies as high as about 6.5 eV.
Authors:
 [1] ;  [1] ;  [2]
  1. Michigan State Univ., East Lansing, MI (United States). Dept. of Chemistry
  2. Michigan State Univ., East Lansing, MI (United States). Dept. of Chemistry, and Dept. of Physics and Astronomy; Washington Univ., St. Louis, MO (United States). Dept. of Chemistry
Publication Date:
Grant/Contract Number:
FG02-01ER15228
Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 145; Journal Issue: 8; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Research Org:
Michigan State Univ., East Lansing, MI (United States)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
OSTI Identifier:
1467876
Alternate Identifier(s):
OSTI ID: 1307787

Bauman, Nicholas P., Hansen, Jared A., and Piecuch, Piotr. Coupled-cluster interpretation of the photoelectron spectrum of Ag$-\atop{3}$. United States: N. p., Web. doi:10.1063/1.4961455.
Bauman, Nicholas P., Hansen, Jared A., & Piecuch, Piotr. Coupled-cluster interpretation of the photoelectron spectrum of Ag$-\atop{3}$. United States. doi:10.1063/1.4961455.
Bauman, Nicholas P., Hansen, Jared A., and Piecuch, Piotr. 2016. "Coupled-cluster interpretation of the photoelectron spectrum of Ag$-\atop{3}$". United States. doi:10.1063/1.4961455. https://www.osti.gov/servlets/purl/1467876.
@article{osti_1467876,
title = {Coupled-cluster interpretation of the photoelectron spectrum of Ag$-\atop{3}$},
author = {Bauman, Nicholas P. and Hansen, Jared A. and Piecuch, Piotr},
abstractNote = {Here, we use the scalar relativistic ionized equation-of-motion coupled-cluster (IP-EOMCC) approaches to investigate the photoelectron spectrum of Ag$-\atop{3}$, examining the effects of basis set, number of correlated electrons, level of applied theory including up to 3-hole-2-particle terms, and geometry relaxation. By employing an IP-EOMCC-based extrapolation scheme, we are able to provide an accurate interpretation and complete assignment of peaks and other key features in the experimentally observed spectra, including electron binding energies as high as about 6.5 eV.},
doi = {10.1063/1.4961455},
journal = {Journal of Chemical Physics},
number = 8,
volume = 145,
place = {United States},
year = {2016},
month = {8}
}