Theoretical studies for the N2–N2O van der Waals complex: The potential energy surface, intermolecular vibrations, and rotational transition frequencies

Theoretical studies of the potential energy surface (PES) and bound states are performed for the N2–N2O van der Waals (vdW) complex. A four-dimensional intermolecular PES is constructed at the level of single and double excitation coupled-cluster method with a non-iterative perturbation treatment of...

Full description

Saved in:
Bibliographic Details
Main Authors: Zheng, Rui, Zheng, Limin, Lu, Yunpeng, Yang, Minghui
Other Authors: School of Physical and Mathematical Sciences
Format: Article
Language:English
Published: 2015
Subjects:
Online Access:https://hdl.handle.net/10356/81097
http://hdl.handle.net/10220/39083
Tags: Add Tag
No Tags, Be the first to tag this record!
Institution: Nanyang Technological University
Language: English
id sg-ntu-dr.10356-81097
record_format dspace
spelling sg-ntu-dr.10356-810972023-02-28T19:28:29Z Theoretical studies for the N2–N2O van der Waals complex: The potential energy surface, intermolecular vibrations, and rotational transition frequencies Zheng, Rui Zheng, Limin Lu, Yunpeng Yang, Minghui School of Physical and Mathematical Sciences Polymers Theoretical studies of the potential energy surface (PES) and bound states are performed for the N2–N2O van der Waals (vdW) complex. A four-dimensional intermolecular PES is constructed at the level of single and double excitation coupled-cluster method with a non-iterative perturbation treatment of triple excitations [CCSD(T)] with aug-cc-pVTZ basis set supplemented with bond functions. Two equivalent T-shaped global minima are located, in which the O atom of N2O monomer is near the N2 monomer. The intermolecular fundamental vibrational states are assigned by inspecting the orientation of the nodal surface of the wavefunctions. The calculated frequency for intermolecular disrotation mode is 23.086 cm−1, which is in good agreement with the available experimental data of 22.334 cm−1. A negligible tunneling splitting with the value of 4.2 MHz is determined for the ground vibrational state and the tunneling splitting increases as the increment of the vibrational frequencies. Rotational levels and transition frequencies are calculated for both isotopomers 14N2–N2O and 15N2–N2O. The accuracy of the PES is validated by the good agreement between theoretical and experimental results for the transition frequencies and spectroscopic parameters. Published version 2015-12-15T01:24:53Z 2019-12-06T14:21:20Z 2015-12-15T01:24:53Z 2019-12-06T14:21:20Z 2015 Journal Article Zheng, R., Zheng, L., Lu, Y., & Yang, M. (2015). Theoretical studies for the N2–N2O van der Waals complex: The potential energy surface, intermolecular vibrations, and rotational transition frequencies. The Journal of Chemical Physics, 143(15), 154304-. 0021-9606 https://hdl.handle.net/10356/81097 http://hdl.handle.net/10220/39083 10.1063/1.4933057 en The Journal of Chemical Physics © 2015 American Institute of Physics. This paper was published in Journal of Chemical Physics and is made available as an electronic reprint (preprint) with permission of American Institute of Physics. The published version is available at: [http://dx.doi.org/10.1063/1.4933057]. One print or electronic copy may be made for personal use only. Systematic or multiple reproduction, distribution to multiple locations via electronic or other means, duplication of any material in this paper for a fee or for commercial purposes, or modification of the content of the paper is prohibited and is subject to penalties under law. 11 p. application/pdf
institution Nanyang Technological University
building NTU Library
continent Asia
country Singapore
Singapore
content_provider NTU Library
collection DR-NTU
language English
topic Polymers
spellingShingle Polymers
Zheng, Rui
Zheng, Limin
Lu, Yunpeng
Yang, Minghui
Theoretical studies for the N2–N2O van der Waals complex: The potential energy surface, intermolecular vibrations, and rotational transition frequencies
description Theoretical studies of the potential energy surface (PES) and bound states are performed for the N2–N2O van der Waals (vdW) complex. A four-dimensional intermolecular PES is constructed at the level of single and double excitation coupled-cluster method with a non-iterative perturbation treatment of triple excitations [CCSD(T)] with aug-cc-pVTZ basis set supplemented with bond functions. Two equivalent T-shaped global minima are located, in which the O atom of N2O monomer is near the N2 monomer. The intermolecular fundamental vibrational states are assigned by inspecting the orientation of the nodal surface of the wavefunctions. The calculated frequency for intermolecular disrotation mode is 23.086 cm−1, which is in good agreement with the available experimental data of 22.334 cm−1. A negligible tunneling splitting with the value of 4.2 MHz is determined for the ground vibrational state and the tunneling splitting increases as the increment of the vibrational frequencies. Rotational levels and transition frequencies are calculated for both isotopomers 14N2–N2O and 15N2–N2O. The accuracy of the PES is validated by the good agreement between theoretical and experimental results for the transition frequencies and spectroscopic parameters.
author2 School of Physical and Mathematical Sciences
author_facet School of Physical and Mathematical Sciences
Zheng, Rui
Zheng, Limin
Lu, Yunpeng
Yang, Minghui
format Article
author Zheng, Rui
Zheng, Limin
Lu, Yunpeng
Yang, Minghui
author_sort Zheng, Rui
title Theoretical studies for the N2–N2O van der Waals complex: The potential energy surface, intermolecular vibrations, and rotational transition frequencies
title_short Theoretical studies for the N2–N2O van der Waals complex: The potential energy surface, intermolecular vibrations, and rotational transition frequencies
title_full Theoretical studies for the N2–N2O van der Waals complex: The potential energy surface, intermolecular vibrations, and rotational transition frequencies
title_fullStr Theoretical studies for the N2–N2O van der Waals complex: The potential energy surface, intermolecular vibrations, and rotational transition frequencies
title_full_unstemmed Theoretical studies for the N2–N2O van der Waals complex: The potential energy surface, intermolecular vibrations, and rotational transition frequencies
title_sort theoretical studies for the n2–n2o van der waals complex: the potential energy surface, intermolecular vibrations, and rotational transition frequencies
publishDate 2015
url https://hdl.handle.net/10356/81097
http://hdl.handle.net/10220/39083
_version_ 1759857227638767616