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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.
- 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]
- Subjects :
- ARGON
NITROGEN oxides
POTENTIAL energy
MICROWAVE spectroscopy
ISOMERISM
Subjects
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