Attempts to solve O2-containing van der Waals interactions using SPFIT and SPCAT with microwave measurement precision: Problems, pitfalls, and successes

Grubbs II, G. S.

Permalink

https://hdl.handle.net/2142/100710 Copy

Description

Title

Attempts to solve O2-containing van der Waals interactions using SPFIT and SPCAT with microwave measurement precision: Problems, pitfalls, and successes

Author(s)

Grubbs II, G. S.

Contributor(s)

• Duerden, Amanda Jo
• Moon, Nicole
• Marshall, Frank E.

Issue Date

2018-06-19

Keyword(s)

Mini-symposium: New Ways of Understanding Molecular Spectra

Abstract

Although there is a vast amount of van der Waals complexes containing small molecular species, there have only been a small number of studies containing an O2 binding partner. Within this grouping, only five are known to have been attempted using high-resolution microwave techniques with only two- O2-HFa and O2-H2O b - appearing in the literature. This void is presumably due to the 3Σ ground state of O2 and how this coupling complicates spectral assignment. However, these sorts of couplings determined from high-resolution analysis add rich and important information useful in complex structure determination. Until now, the only analyses of such complexes have been done utilizing Hund’s case a asymmetric modelsc,d or Hund’s case b linear Hamiltonians. However, further study either resulted in inaccurate predictions of close transitions (O2-H2O) or difficult adjustments to similar systems due to extra complexity (O2-HCl from O2-HF). This made a more standardized approach, such as using the ubiquitous program suite of SPFIT/SPCAT by Pickette seem like a more flexible solution. However, SPFIT/SPCAT uses a Hund’s case b approach which needed to be sorted out and the problems and pitfalls of these analyses will be discussed. This talk will include how to be predictive using O2-H2O and O2-HF as examples as well as discuss work currently being pursued on the molecules O2-HCl and O2-OCS to extend the analyses. Structural parameters from these newly determined parameters and their interpretations will also be discussed.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

eng

Permalink

http://hdl.handle.net/2142/100710

DOI

10.15278/isms.2018.TH03

Copyright and License Information

Copyright 2018 G.S. Grubbs II

Owning Collections