Full-Dimensional Quantum Calculations of Vibrational Levels of NH4+ and Isotopomers on An Accurate Ab Initio Potential Energy Surface-Reference-Cited by-同舟云学术

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Full-Dimensional Quantum Calculations of Vibrational Levels of NH4+ and Isotopomers on An Accurate Ab Initio Potential Energy Surface

Published:2016-04-06 Issue:14 Volume:120 Page:2185-2193
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Yu Hua-Gen¹,Han Huixian²³,Guo Hua²

Affiliation:

1. Department of Chemistry, Brookhaven National Laboratory, Upton, New York 11973, United States

2. Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131, United States

3. School of Physics, Northwest University, Xi’an, Shaanxi 710069, China

Funder

Basic Energy Sciences

Air Force Office of Scientific Research

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.6b01946

Reference56 articles.

1. Theoretical Methods for Rovibrational States of Floppy Molecules

2. Methods for calculating vibrational energy levels

3. Recursive Solutions to Large Eigenproblems in Molecular Spectroscopy and Reaction Dynamics

4. Variational quantum approaches for computing vibrational energies of polyatomic molecules

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1. Ferroefremovite, (NH4)2Fe2+2(SO4)3, a new mineral from Solfatara di Pozzuoli, Campania, Italy;The Canadian Mineralogist;2020-12-14

2. Suppressed-Doppler slit jet infrared spectroscopy of astrochemically relevant cations: ν1 and ν4 NH stretching modes in NH3D+;The Journal of Chemical Physics;2019-08-28

3. Sub-Doppler slit jet infrared spectroscopy of astrochemically relevant cations: The NH stretching mode in ND3H+;The Journal of Chemical Physics;2018-10-14

4. An exact variational method to calculate rovibrational spectra of polyatomic molecules with large amplitude motion;The Journal of Chemical Physics;2016-08-28

5. Potential energy surfaces from high fidelity fitting ofab initiopoints: the permutation invariant polynomial - neural network approach;International Reviews in Physical Chemistry;2016-07-02

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