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

Bauman, Nicholas P.; Hansen, Jared A.; Piecuch, Piotr

doi:10.1063/1.4961455

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

Journal Article · Fri Aug 26 00:00:00 EDT 2016 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4961455· OSTI ID:1467876

Bauman, Nicholas P. ^[1]; Hansen, Jared A. ^[1]; Piecuch, Piotr ^[2]

Michigan State Univ., East Lansing, MI (United States). Dept. of Chemistry
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

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.

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Research Organization:: Michigan State Univ., East Lansing, MI (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: FG02-01ER15228

OSTI ID:: 1467876

Alternate ID(s):: OSTI ID: 1307787

Journal Information:: Journal of Chemical Physics, Vol. 145, Issue 8; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 3 works

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

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