ROVIBRONIC VARIATIONAL CALCULATIONS OF THE NITRATE RADICAL

Changala, Bryan

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https://hdl.handle.net/2142/79460 Copy

Description

Title

ROVIBRONIC VARIATIONAL CALCULATIONS OF THE NITRATE RADICAL

Author(s)

Changala, Bryan

Contributor(s)

• Stanton, John F.
• Baraban, Joshua H.

Issue Date

23-Jun-15

Keyword(s)

Radicals

Abstract

In recent years, sophisticated diabatic Hamiltonians have been developed in order to understand the low-energy vibronic level structure of the nitrate radical (chem{NO_3}), which exhibits strong coupling between the ~{X} and doubly degenerate ~{B} states. Previous studies have reproduced the observed vibronic level positions up to 2000 wn~above the zero-point level, yet the rotational structure has remained uninvestigated with ab initio methods. In this talk, we present calculations of the $Ngeq0$ rovibronic structure of low-lying vibronic states of chem{NO_3}, in which complicated rovibrational and Coriolis interactions have been observed. Our results include calculations using both adiabatic and diabatic Hamiltonians, enabling a direct comparison between the two. We discuss extensions of our treatment to include spin-orbit and spin-rotation effects.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

English

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http://hdl.handle.net/2142/79460

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