Reproducing Deep Tunneling Splittings, Resonances, and Quantum Frequencies in Vibrational Spectra From a Handful of Direct Ab Initio Semiclassical Trajectories-Reference-Cited by-同舟云学术

Reproducing Deep Tunneling Splittings, Resonances, and Quantum Frequencies in Vibrational Spectra From a Handful of Direct Ab Initio Semiclassical Trajectories

Published:2013-09-27 Issue:20 Volume:4 Page:3407-3412
ISSN:1948-7185
Container-title:The Journal of Physical Chemistry Letters
language:en
Short-container-title:J. Phys. Chem. Lett.

Author:

Conte Riccardo¹,Aspuru-Guzik Alán²,Ceotto Michele³

Affiliation:

1. Department of Chemistry and Cherry L. Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, United States

2. Department of Chemistry and Chemical Biology, Harvard University, Cambridge, Massachusetts 02138, United States

3. Dipartimento di Chimica, Università degli Studi di Milano, via Golgi 19, 20133 Milano, Italy

Publisher

American Chemical Society (ACS)

Subject

General Materials Science,Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jz401603f

Reference33 articles.

1. Semiclassical initial value representation for rotational degrees of freedom: The tunneling dynamics of HCl dimer

2. Time averaging the semiclassical initial value representation for the calculation of vibrational energy levels. II. Application to H2CO, NH3, CH4, CH2D2

3. Vibration-assisted tunneling: a semiclassical instanton approach

4. On the equivalence of two commonly used forms of semiclassical instanton theory

5. Instanton calculations of tunneling splittings for water dimer and trimer

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