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Title: Full-dimensional quantum calculations of vibrational levels of NH 4 + and isotopomers on an accurate ab initio potential energy surface

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:
;  [1] ;  [2]
  1. Univ. of New Mexico, Albuquerque, NM (United States); Northwestern Univ., Shaanxi (China)
  2. Univ. of New Mexico, Albuquerque, NM (United States)
Publication Date:
Report Number(s):
BNL-111996-2016-JA
Journal ID: ISSN 1089-5639; R&D Project: CO006; KC0301020
Grant/Contract Number:
SC00112704
Type:
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
Research Org:
Brookhaven National Laboratory (BNL), Upton, NY (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
OSTI Identifier:
1245399

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., 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. doi:10.1021/acs.jpca.6b01946.
Hua -Gen Yu, Han, Huixian, and Guo, Hua. 2016. "Full-dimensional quantum calculations of vibrational levels of NH4+ and isotopomers on an accurate ab initio potential energy surface". United States. doi: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},
journal = {Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory},
number = 10,
volume = 67,
place = {United States},
year = {2016},
month = {3}
}