The rotational spectrum and potential energy surface of Ar–SiO: A theoretical investigation

Dawes, Richard

Permalink

https://hdl.handle.net/2142/100573 Copy

Description

Title

The rotational spectrum and potential energy surface of Ar–SiO: A theoretical investigation

Author(s)

Dawes, Richard

Contributor(s)

McCarthy, Michael C.

Issue Date

2018-06-22

Keyword(s)

Comparing theory and experiment

Abstract

The rotational spectra of five isotopic species of the Ar–SiO complex have been observed at high-spectral resolution, employing various techniques to obtain spectra between 8 and 35 GHz. Progressions of rotational transitions were recorded for a range of quanta in the Si-O stretch which correspond to resonance states of the complex since the vibrational frequency of the diatomic exceeds the binding energy of the complex. A complementary theoretical study was performed in which variational rovibrational calculations were performed using a series of potential energy surfaces (PESs) representing the SiO + Ar interaction and describing a range of vibrational quanta in the SiO(v=0,1. . . 7) fragment. As seen in the Figure, the global minimum (V = -152.2 cm−1 ) is nearly T-shaped, but a barrier of only 7.2 cm−1 leads to a second minimum in a long channel along the angular coordinate. The relative energy of the T-shaped minimum and the channel toward linearity, varies with the number of quanta in SiO (progressively favoring the more linear structure), and for SiO(v=7), the T-shaped structure is no longer the global minimum. To compute the rovibrational levels and wavefunctions, the RV3 three-atom variational code of Wang and Carrington was used.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

eng

Permalink

http://hdl.handle.net/2142/100573

DOI

10.15278/isms.2018.FC02

Copyright and License Information

Copyright 2018 Richard Dawes

Owning Collections