Ab Initio Path Integral Simulations of Floppy Molecular Systems

Alexander Witt (), Sergei D. Ivanov () and Dominik Marx ()
Additional contact information
Alexander Witt: Lehrstuhl für Theoretische Chemie Ruhr-Universität Bochum
Sergei D. Ivanov: Lehrstuhl für Theoretische Chemie Ruhr-Universität Bochum
Dominik Marx: Lehrstuhl für Theoretische Chemie Ruhr-Universität Bochum

A chapter in High Performance Computing in Science and Engineering, Garching/Munich 2009, 2010, pp 675-686 from Springer

Abstract: Abstract Protonated methane, $\mbox{CH}_{5}^{+}$ , is one of the smallest representatives of the so–called floppy molecules whose treatment challenges both experiment and theory for decades. Recently, we succeeded in understanding the IR spectrum of the per–protonated parent system, i.e. isolated $\mbox{CH}_{5}^{+}$ itself. More recently, the IR spectra of all its H/D isotopologues, i.e. $\mbox{CD}_{5}^{+}$ , $\mbox{CHD}_{4}^{+}$ , $\mbox{CH}_{2}^{}\mbox{D}_{3}^{+}$ , $\mbox{CH}_{3}^{}\mbox{D}_{2}^{+}$ , $\mbox{CH}_{4}^{}\mbox{D}^{+}$ and $\mbox{CH}_{5}^{+}$ have been measured in a tour de force experiment by our collaborators and now wait for interpretation. It has been shown both computationally and experimentally that nuclear quantum effects are crucial, which implies that they cannot be neglected when computing infrared spectra subject to H/D isotopic substitution. Thus, our investigations are carried out in the framework of ab initio path integral simulations together with the adiabatic centroid molecular dynamics extension which readily allow for nuclear quantum effects and yield access to the quasi–classical dynamics.

Keywords: Hydrogen Molecule; Ring Polymer; Centroid Path; Yield Access; Nuclear Quantum Effect (search for similar items in EconPapers)
Date: 2010
References: Add references at CitEc
Citations:

There are no downloads for this item, see the EconPapers FAQ for hints about obtaining it.

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:spr:sprchp:978-3-642-13872-0_56

Ordering information: This item can be ordered from
http://www.springer.com/9783642138720

DOI: 10.1007/978-3-642-13872-0_56

Access Statistics for this chapter

More chapters in Springer Books from Springer
Bibliographic data for series maintained by Sonal Shukla () and Springer Nature Abstracting and Indexing ().