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

Journal Article · · Physical Chemistry Chemical Physics. PCCP
DOI:https://doi.org/10.1039/D4CP01197J· OSTI ID:2371745
 [1];  [1];  [2];  [3];  [3];  [1]
  1. Chemical Engineering Group, School of Engineering, Brown University, Providence, RI 02912, USA
  2. Sandia National Laboratories, Livermore, CA 94550, USA
  3. Chemical Sciences and Engineering Division, Argonne National Laboratory, Lemont, IL 60439, USA
+ Show Author Affiliations

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.

Sponsoring Organization:
USDOE
Grant/Contract Number:
NONE; NA0003525; AC02-06CH11357
OSTI ID:
2371745
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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