AB INITIO CALCULATION OF THE PHOTOABSORPTION CROSS SECTION OF $NO_{2}$ BY THE TWO-DIMENSIONAL REFLECTION METHOD
Loading...
Date
1996
Authors
Journal Title
Journal ISSN
Volume Title
Publisher
Ohio State University
Abstract
The $C_{2}$ potential energy surfaces of the $X^{2}A_{1}$, $A^{2}B_{2}$ and $B^{2}B_{1}$ states of $NO_{2}$ are calculated at a high level of theory (CASSCF/CMRCI/cc-pVTZ), together with the corresponding dipole moment surfaces for the transitions X-A and X-B. All surfaces are fitted to a quadratic polynomial form in the symmetric stretching and bending coordinates, around the equilibrium geometry of the ground state. These ab initio data are used to calculate the relative and absolute photoabsorption cross sections by applying the two-dimensional reflection method $^{a}$, modified for taking the quadratic form of the potential energy surfaces into account. The theoretical cross section is found in good agreement with the experimental spectrum. The sensitivity of the calculated cross section with the level of ab initio will be discussed.
Description
$^{a}$see R. Schinke, ""Photodissociation dynamics"", Cambridge University Press (1993).
Author Institution: LCMI/CNRS BP166; Laboratoire de Chimie Physique Mol\'{e}culaire, Universit\'{e} Libre de Bruxelles
Author Institution: LCMI/CNRS BP166; Laboratoire de Chimie Physique Mol\'{e}culaire, Universit\'{e} Libre de Bruxelles