“On-the-fly” coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimer-Reference-Cited by-同舟云学术

“On-the-fly” coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimer

Published:2015 Issue:22 Volume:17 Page:14355-14359
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Spura Thomas¹²³⁴,Elgabarty Hossam⁵⁶⁷⁴,Kühne Thomas D.¹²³⁴⁵

Affiliation:

1. Department of Chemistry

2. University of Paderborn

3. D-33098 Paderborn

4. Germany

5. Institute for Physical Chemistry

6. University of Mainz

7. D-55128 Mainz

Abstract

“On-the-fly” coupled cluster-based path-integral molecular dynamics simulations predict that the effective potential of the protonated water–dimer has a single-well only.

Funder

Deutsche Forschungsgemeinschaft

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2015/CP/C4CP05192K

Reference67 articles.

1. Ab initio path integral molecular dynamics: Basic ideas

2. Efficient and general algorithms for path integral Car–Parrinello molecular dynamics

3. Ab initio centroid molecular dynamics: a fully quantum method for condensed-phase dynamics simulations

4. A unified scheme forab initiomolecular orbital theory and path integral molecular dynamics

5. Ab initio path integral ring polymer molecular dynamics: Vibrational spectra of molecules

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