Importance sampling within configuration space integration for adsorbate thermophysical properties: a case study for CH 3 /Ni(111)

Blöndal, Katrín; Badger, Kirk; Sargsyan, Khachik; Bross, David H.; Ruscic, Branko; Goldsmith, C. Franklin

doi:10.1039/D4CP01197J

Title: Importance sampling within configuration space integration for adsorbate thermophysical properties: a case study for CH ₃ /Ni(111)

Journal Article · 18 June 2024 · Physical Chemistry Chemical Physics. PCCP

DOI: https://doi.org/10.1039/D4CP01197J · OSTI ID:2371745

Blöndal, Katrín ^[1];

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^[2];

^[3];

^[1]

Chemical Engineering Group, School of Engineering, Brown University, Providence, RI 02912, USA
Sandia National Laboratories, Livermore, CA 94550, USA
Chemical Sciences and Engineering Division, Argonne National Laboratory, Lemont, IL 60439, USA

A new strategy is presented for computing anharmonic partition functions for the motion of adsorbates relative to a catalytic surface. Importance sampling is compared with conventional Monte Carlo.

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Sponsoring Organization:: USDOE

Grant/Contract Number:: NONE; NA0003525; AC02-06CH11357

OSTI ID:: 2371745

Alternate ID(s):: OSTI ID: 2372951

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Journal Name: Physical Chemistry Chemical Physics. PCCP Journal Issue: 24 Vol. 26; ISSN 1463-9076; ISSN PPCPFQ

Publisher:: Royal Society of Chemistry (RSC)Copyright Statement

Country of Publication:: United Kingdom

Language:: English

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Title: Importance sampling within configuration space integration for adsorbate thermophysical properties: a case study for CH ₃ /Ni(111)