Kinetic isotope effect in malonaldehyde determined from path integral Monte Carlo simulations-Reference-Cited by-同舟云学术

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Kinetic isotope effect in malonaldehyde determined from path integral Monte Carlo simulations

Published:2014 Issue:1 Volume:16 Page:204-211
ISSN:1463-9076
Container-title:Phys. Chem. Chem. Phys.
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Huang Jing,Buchowiecki Marcin,Nagy Tibor,Vaníček Jiří,Meuwly Markus

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2014/CP/C3CP53698J

Reference45 articles.

1. Ab initio potential energy and dipole moment surfaces for H5O2+

2. Full-dimensional quantum calculations of ground-state tunneling splitting of malonaldehyde using an accurate ab initio potential energy surface

3. Ab-Initio-Based Potential Energy Surfaces for Complex Molecules and Molecular Complexes

4. Heavy-Atom Skeleton Quantization and Proton Tunneling in “Intermediate-Barrier” Hydrogen Bonds

5. Microwave spectroscopic study of malonaldehyde (3-hydroxy-2-propenal). 2. Structure, dipole moment, and tunneling

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