Affordable Access

Publisher Website

Ab initio calculations and Franck–Condon analysis of photoelectron spectra of [formula omitted]

Authors
Journal
Journal of Molecular Structure THEOCHEM
0166-1280
Publisher
Elsevier
Publication Date
Volume
851
Identifiers
DOI: 10.1016/j.theochem.2007.10.030
Keywords
  • Ab Initio Calculations
  • Franck–Condon Analysis
  • Spectral Simulation
  • Photoelectron Spectra
  • Duschinsky Effect
Disciplines
  • Mathematics

Abstract

Abstract Geometry optimization and harmonic vibrational frequency calculations have been performed on the X ˜ 2 A 1 state of PO 2 radicals and X ˜ 1 A 1 state of PO 2 - anions. Franck–Condon analysis and spectral simulations were carried out on the PO 2 ( X 2 A 1 ) – PO 2 - ( X 1 A 1 ) photodetachment process. The theoretical spectra obtained by using CCSD/6-311+G(2p, d) values are in agreement with the observed one. In addition, the equilibrium geometry parameters, r(PO) = 1.504 ± 0.005 Å and ∠(OPO) = 119.0 ± 0.2°, of the X ˜ 1 A 1 state of PO 2 - are derived by employing an iterative Franck–Condon analysis procedure in the spectral simulation. Furthermore, through the different methods, our best calculated electron affinity is 78.80 cal mol −1, which is in excellent agreement with the experimental value and other theoretical values.

There are no comments yet on this publication. Be the first to share your thoughts.

Statistics

Seen <100 times
0 Comments

More articles like this

The geometry of the NO2−anion: ab initio calculati...

on Chemical Physics Letters Jan 01, 2004

Ab initio calculations and Franck–Condon analysis...

on Journal of Molecular Structure... Jan 01, 2009

The geometry of the chlorine dioxide anion [formul...

on Chemical Physics Letters Jan 01, 2007

Ab initio calculations on SF2 and its low-lying ca...

on The Journal of Chemical Physic... Sep 14, 2006
More articles like this..