Advances in Quantum Chemistry

Lanczos calculation of the ${\tilde{\mathsf{X}}}^{\mathbf{2}}{\mathsf{A}}_{\mathbf{1}}\mathbf{/}{\tilde{\mathsf{A}}}^{\mathbf{2}}{\mathsf{B}}_{\mathbf{2}}$ nonadiabatic Franck-Condon absorption spectrum of NO₂¹

Fabrizio Santoro; Carlo Petrongolo^a    Dipartimento di Chimica, Università di Siena, Pian dei Mantellini 44, 1-53100, Siena, Italy.^a Electronic mail: email address: [e-mail]

Abstract

The nonadiabatic absorption spectrum of the ${\tilde{X}}^2{A}_1/{\tilde{A}}^2{B}_2$ conical intersection of NO₂ has been investigated by the Lanczos method. Within the Franck-Condon approximation, we have calculated both cold and hot intensities up to 22000 cm^− 1, by using a nonorthogonal ...