Full-dimensional quantum calculations of vibrational levels of NH 4 + and isotopomers on an accurate ab initio potential energy surface
Abstract
Vibrational energy levels of the ammonium cation (NH 4 +) and its deuterated isotopomers are calculated using a numerically exact kinetic energy operator on a recently developed nine-dimensional permutation invariant semiglobal potential energy surface fitted to a large number of high-level ab initio points. Like CH4, the vibrational levels of NH 4 + and ND 4 + exhibit a polyad structure, characterized by a collective quantum number P = 2(v 1 + v 3) + v 2 + v 4. As a result, the low-lying vibrational levels of all isotopomers are assigned and the agreement with available experimental data is better than 1 cm –1.
- Authors:
-
- Univ. of New Mexico, Albuquerque, NM (United States); Northwestern Univ., Shaanxi (China)
- Univ. of New Mexico, Albuquerque, NM (United States)
- Publication Date:
- Research Org.:
- Brookhaven National Lab. (BNL), Upton, NY (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1245399
- Report Number(s):
- BNL-111996-2016-JA
Journal ID: ISSN 1089-5639; R&D Project: CO006; KC0301020
- Grant/Contract Number:
- SC00112704
- Resource Type:
- Journal Article: Accepted Manuscript
- Journal Name:
- Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory
- Additional Journal Information:
- Journal Volume: 67; Journal Issue: 10; Journal ID: ISSN 1089-5639
- Publisher:
- American Chemical Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Hua -Gen Yu, Han, Huixian, and Guo, Hua. Full-dimensional quantum calculations of vibrational levels of NH4+ and isotopomers on an accurate ab initio potential energy surface. United States: N. p., 2016.
Web. doi:10.1021/acs.jpca.6b01946.
Hua -Gen Yu, Han, Huixian, & Guo, Hua. Full-dimensional quantum calculations of vibrational levels of NH4+ and isotopomers on an accurate ab initio potential energy surface. United States. https://doi.org/10.1021/acs.jpca.6b01946
Hua -Gen Yu, Han, Huixian, and Guo, Hua. Tue .
"Full-dimensional quantum calculations of vibrational levels of NH4+ and isotopomers on an accurate ab initio potential energy surface". United States. https://doi.org/10.1021/acs.jpca.6b01946. https://www.osti.gov/servlets/purl/1245399.
@article{osti_1245399,
title = {Full-dimensional quantum calculations of vibrational levels of NH4+ and isotopomers on an accurate ab initio potential energy surface},
author = {Hua -Gen Yu and Han, Huixian and Guo, Hua},
abstractNote = {Vibrational energy levels of the ammonium cation (NH4+) and its deuterated isotopomers are calculated using a numerically exact kinetic energy operator on a recently developed nine-dimensional permutation invariant semiglobal potential energy surface fitted to a large number of high-level ab initio points. Like CH4, the vibrational levels of NH4+ and ND4+ exhibit a polyad structure, characterized by a collective quantum number P = 2(v1 + v3) + v2 + v4. As a result, the low-lying vibrational levels of all isotopomers are assigned and the agreement with available experimental data is better than 1 cm–1.},
doi = {10.1021/acs.jpca.6b01946},
url = {https://www.osti.gov/biblio/1245399},
journal = {Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory},
issn = {1089-5639},
number = 10,
volume = 67,
place = {United States},
year = {2016},
month = {3}
}
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Works referencing / citing this record:
Sub-Doppler slit jet infrared spectroscopy of astrochemically relevant cations: The NH stretching mode in ND 3 H +
journal, October 2018
- Chang, Chih-Hsuan; Scrape, Preston G.; Nesbitt, David J.
- The Journal of Chemical Physics, Vol. 149, Issue 14
Potential energy surfaces from high fidelity fitting of ab initio points: the permutation invariant polynomial - neural network approach
journal, July 2016
- Jiang, Bin; Li, Jun; Guo, Hua
- International Reviews in Physical Chemistry, Vol. 35, Issue 3