Wydział Chemii

Vincenzo Barone

Julien Bloino

Małgorzata Biczysko

Fabrizio Santoro

2009

Journal of Chemical Theory and Computation

5

540-554

10.1021/ct8004744

Naukowa

Angielski

Artykuł

A general and effective time-independent approach to compute vibrationally resolved electronic spectra from first principles has been integrated into the Gaussian computational chemistry package. This computational tool offers a simple and easy-to-use way to compute theoretical spectra starting from geometry optimization and frequency calculations for each electronic state. It is shown that in such a way it is straightforward to combine calculation of Franck−Condon integrals with any electronic computational model. The given examples illustrate the calculation of absorption and emission spectra, all in the UV−vis region, of various systems from small molecules to large ones, in gas as well as in condensed phases. The computational models applied range from fully quantum mechanical descriptions to discrete/continuum quantum mechanical/molecular mechanical/polarizable continuum models.

Adenine, Approximation, Chemical calculations, Energy levels, Molecules

http://dx.doi.org/10.1021/ct8004744

https://www.acs.org/content/acs/en.html