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Title: Structure and dynamics of small van der Waals complexes

We illustrate computational aspects of the calculation of the potential energy surfaces of small (up to five atoms) van der Waals complexes with high-level quantum chemistry techniques such as the CCSD(T) method with extended basis sets. We discuss the compromise between the required accuracy and the computational time. Further, we show how these potential energy surfaces can be fitted and used in dynamical calculations such as non-reactive inelastic scattering.
Authors:
 [1]
  1. Service de Chimie Quantique et Photophysique, Université Libre de Bruxelles (ULB) CP 160/09, 1050 Brussels (Belgium)
Publication Date:
OSTI Identifier:
22307943
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1618; Journal Issue: 1; Conference: ICCMSE 2014: International conference on computational methods in science and engineering 2014, Athens (Greece), 4-7 Apr 2014; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 74 ATOMIC AND MOLECULAR PHYSICS; ACCURACY; ATOMS; CALCULATION METHODS; COMPLEXES; COMPUTER CALCULATIONS; INELASTIC SCATTERING; POTENTIAL ENERGY; SURFACES; VAN DER WAALS FORCES