Back to Search Start Over

The weakly bound Ar-N2O complex: A new potential energy surface and microwave spectrum.

The weakly bound Ar-N2O complex: A new potential energy surface and microwave spectrum.

Authors :
Zhang, Chunzao
Sun, Chunyan
Han, Yulong
Wang, Zhongquan
Source :
Computational & Theoretical Chemistry; Oct2018, Vol. 1141, p41-44, 4p
Publication Year :
2018

Abstract

Graphical abstract An ab initio two-dimensional potential energy surface for Ar–N 2 O complex is developed. Theoretical results are in good agreement with the experimental data. Abstract A new potential energy surface for the Ar–N 2 O complex has been calculated using coupled-cluster singles and doubles calculations with a large basis set containing bond functions. A two-dimensional potential model was obtained by analytically fitting 315 points on the ab initio energy surface. The potential of the Ar–<superscript>14</superscript>N 2 O complex at an approximate T -shaped geometry, which has a global minimum of −216.449 cm<superscript>−1</superscript> with R = 6.44 a 0 and θ = 88.13°, is reported. In addition, bound state energies up to J = 5 of the two isotopomeric, Ar–<superscript>14</superscript>N 2 O and Ar–<superscript>15</superscript>N 2 O, complexes were calculated. The calculated transition frequencies and spectroscopic constants are in good agreement with the experimentally observed results. [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
2210271X
Volume :
1141
Database :
Supplemental Index
Journal :
Computational & Theoretical Chemistry
Publication Type :
Academic Journal
Accession number :
131816581
Full Text :
https://doi.org/10.1016/j.comptc.2018.08.014