Force analyses are crucial for a comprehensive understanding of mechanochemical processes. The choice of coordinate system in these kinds of analyses is a nontrivial task that determines the quality and validity of the obtained results. Here, we study the suitability of different sets of coordinates for mechanical force analyses, i.e., normal modes, delocalized internal, redundant internal, and Z-matrix coordinates. After discussing the theoretical foundations of force analyses using different coordinate systems, we investigate a number of test molecules. We show that normal modes and Z-matrix coordinates deliver useful results only if certain requirements are fulfilled and that only redundant internal coordinates yield meaningful results in all cases.
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21 August 2015
Research Article|
August 21 2015
On the use of different coordinate systems in mechanochemical force analyses
Tim Stauch;
Tim Stauch
a)
Interdisciplinary Center for Scientific Computing,
Ruprecht-Karls University
, Im Neuenheimer Feld 368, 69120 Heidelberg, Germany
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Andreas Dreuw
Andreas Dreuw
b)
Interdisciplinary Center for Scientific Computing,
Ruprecht-Karls University
, Im Neuenheimer Feld 368, 69120 Heidelberg, Germany
Search for other works by this author on:
a)
Author to whom correspondence should be addressed. Electronic mail: [email protected]
J. Chem. Phys. 143, 074118 (2015)
Article history
Received:
July 06 2015
Accepted:
August 09 2015
Citation
Tim Stauch, Andreas Dreuw; On the use of different coordinate systems in mechanochemical force analyses. J. Chem. Phys. 21 August 2015; 143 (7): 074118. https://doi.org/10.1063/1.4928973
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