A simulation of the photoelectron spectrum of pyrazolide

The Journal of Chemical Physics
Michael S Schuurman, David R Yarkony

Abstract

Building on previous theoretical and spectroscopic studies of the pyrazolyl radical, a new three-state quasidiabatic Hamiltonian is reported which reproduces not only the equilibrium geometries and harmonic frequencies of the nominal X (2)A(2) state and low-lying A (2)B(1) excited state, but also the minimum energy points on the lowest two-state (X (2)A(2), A (2)B(1)) and three-state (X (2)A(2), A (2)B(1), B (2)B(2)) seams of conical intersection. The three-state Hamiltonian includes all terms through second order in both the diagonal and off-diagonal blocks. Its construction is accomplished in two steps. First, a nascent Hamiltonian, centered at the lowest energy two-state conical intersection, is determined using ab initio gradients and derivative couplings. Then, the nascent Hamiltonian is improved by optimizing selected contributions to the second-order coefficients to better reproduce relevant minima and harmonic frequencies. This Hamiltonian is then expressed in a basis tailored to describe the neutral states of interest under the multimode vibronic coupling approximation. The vibronic Hamiltonian is diagonalized to obtain negative ion photoelectron spectra for pyrazolide-h(3) and the completely deuterated analog pyrazoli...Continue Reading

References

Oct 9, 2003·Journal of the American Chemical Society·Spiridoula Matsika, David R Yarkony
Jul 23, 2004·The Journal of Chemical Physics·Hans LischkaRon Shepard
Jul 11, 2006·The Journal of Physical Chemistry. a·Adam J GianolaW Carl Lineberger
Jul 13, 2006·The Journal of Physical Chemistry. a·Johannes NeugebauerMarcel Nooijen
Apr 14, 2007·The Journal of Chemical Physics·John F Stanton
Aug 19, 2007·The Journal of Physical Chemistry. a·Stephanie M VillanoW Carl Lineberger

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Citations

May 12, 2009·The Journal of Chemical Physics·Takatoshi IchinoJohn F Stanton
Feb 16, 2010·The Journal of Chemical Physics·Graeme A KingMichael N R Ashfold
Oct 23, 2012·The Journal of Chemical Physics·Joseph Dillon, David R Yarkony
Feb 19, 2009·The Journal of Chemical Physics·Brian N PapasDavid R Yarkony
Mar 3, 2010·The Journal of Physical Chemistry. a·Oliver SchalkAlbert Stolow
Nov 5, 2011·Chemical Reviews·David R Yarkony
Aug 3, 2011·The Journal of Physical Chemistry. a·Craig A WilliamsVasilios G Stavros

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