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A new four-dimensional ab initio potential energy surface for N2O–He and vibrational band origin shifts for the N2O–He N clusters with N = 1–40
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10.1063/1.4749248
/content/aip/journal/jcp/137/10/10.1063/1.4749248
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/10/10.1063/1.4749248

Figures

Image of FIG. 1.
FIG. 1.

Contour plot of the fitted vibrational averaged 2D N2O−He dimer PES (for υ3 = 0). The angles θ = 0 and π correspond to the nitrogen and oxygen ends of the impurity respectively. The energy is in cm−1.

Image of FIG. 2.
FIG. 2.

Contour plot of the potential difference (in cm−1) between the two averaged intermolecular PESs for the vibrational ground (υ3 = 0) and excited state (υ3 = 1) of CO2. The angles θ = 0andπ correspond to the nitrogen and oxygen ends of the impurity respectively.

Image of FIG. 3.
FIG. 3.

Vibrational band origin shift calculated by current (red square) PESs compared to the values obtained by previous (green circle) PESs, and experimental observations (blue delta).

Tables

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Table I.

Parameters , , and of 2D MLR analytical form for the vibrational ground state of N2O. in cm−1 and in Å.

Generic image for table
Table II.

Parameters , , and of 2D MLR analytical form for the vibrational state υ3 = 1 of N2O. in cm−1 and in Å.

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/content/aip/journal/jcp/137/10/10.1063/1.4749248
2012-09-12
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A new four-dimensional ab initio potential energy surface for N2O–He and vibrational band origin shifts for the N2O–HeN clusters with N = 1–40
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/10/10.1063/1.4749248
10.1063/1.4749248
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