Full-dimensional quantum calculations of vibrational levels of NH4+ and isotopomers on an accurate ab initio potential energy surface

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

Title: 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:

Han, Huixian ^[1]; Guo, Hua ^[2]

Univ. of New Mexico, Albuquerque, NM (United States); Northwestern Univ., Shaanxi (China)
Univ. of New Mexico, Albuquerque, NM (United States)

Publication Date:: 2016-03-29

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.

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                    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

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                    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.

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@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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https://doi.org/10.1021/acs.jpca.6b01946

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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
https://doi.org/10.1063/1.5049603

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
https://doi.org/10.1080/0144235x.2016.1200347

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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

Abstract

Citation Formats

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Potential energy surfaces from high fidelity fitting of ab initio points: the permutation invariant polynomial - neural network approach journal, July 2016

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

Sub-Doppler slit jet infrared spectroscopy of astrochemically relevant cations: The NH stretching mode in ND ₃ H ⁺
journal, October 2018

Potential energy surfaces from high fidelity fitting of ab initio points: the permutation invariant polynomial - neural network approach
journal, July 2016