Related Experiment Video
Updated: Jun 24, 2025

Photoelectron Imaging of Anions Illustrated by 310 Nm Detachment of F−
Published on: July 27, 2018
The anion photoelectron spectrum and diabatization of tetrazolyl
Chris Avanessian1, David R Yarkony1
1Department of Chemistry, Johns Hopkins University, Baltimore, Maryland 21218, USA.
Abstract:
The potential energy surface of tetrazolyl [cyclic (N4CH)] has a conical intersection seam between the two lowest-energy electronic states near the ground state minimum geometry. This work treats that molecule. The potential energy surfaces used in this study are based on a least-squares fitting procedure that includes ab initio energies, energy gradients, and derivative couplings described using polynomials up to fourth-order and ab initio data obtained from multireference configuration interaction wave functions. A five-electronic-state description was generated with a root mean square absolute energy error of 9.6 cm-1, compared to 326.8 cm-1 when only second-order terms were used. The time-independent multimode vibronic coupling in the KDC approximation was used to simulate and analyze the anion ultraviolet photoelectron spectrum of tetrazolide.
More Related Videos
08:23Analyzing the Photo-oxidation of 2-propanol at Indoor Air Level Concentrations Using Field Asymmetric Ion Mobility Spectrometry
Published on: June 14, 2018
11:44Using Cyclic Voltammetry, UV-Vis-NIR, and EPR Spectroelectrochemistry to Analyze Organic Compounds
Published on: October 18, 2018
Related Concept Videos
Aromatic Hydrocarbon Anions: Structural Overview
Due to the absence of continuous...
Photochemical Electrocyclic Reactions: Stereochemistry
Selection Rules: Photochemical Activation
Diazonium Group Substitution: –OH and –H
Aryldiazonium Salts to Azo Dyes: Diazo Coupling
Aromatic Hydrocarbon Cations: Structural Overview
Removing one hydrogen from the intervening CH2 group...
Mass Spectrometry: Aromatic Compound Fragmentation