Theoretical Investigation of Oxygen Molecule Excited States

Jalili, Seifollah and Jamishidi, Leila (2008) Theoretical Investigation of Oxygen Molecule Excited States. In: 11th Iranian Physical Chemistry Seminar-July 2008, July 2008, Ardabil, Iran.

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Abstract

In recent years, we have seen an impressive development of ab initio quantum chemical methods to study molecules in their ground electronic state, but development of such methods for the excited states is not so extensive. The reason is the large complexity of excited state wave functions. To explain the electronic spectra of molecular systems, knowledge about the energetic position of electronically excited states relative to the ground state, as well as information about geometric and electronic properties of excited states, is necessary. Today, several quantum chemical approaches for the calculation of excited states are available which yield energies and oscillator strengths of several excited states in one single calculation. In analogy to ground state methods, excited-state methods can also be divided into wave-function-based methods and electron-density-based methods. Typical wave-function based methods are CI, Multi Reference CI (MRCI), or Multi- Reference Moller-Plesset approaches, Complete Active Space SCF (CASSCF), and complete active space perturbation theory of second order (CASPT2) [1,2,3]. In this paper five low-lying excited states of oxygen molecule were investigated by CIS(D) and CASSCF methods and the excitation energies were obtained.

Item Type: Conference or Workshop Item (Paper)
Persian Title: Theoretical Investigation of Oxygen Molecule Excited States
Persian Abstract: -
Subjects: Divisions > Conferences > 11th Iranian Physical Chemistry Seminar- July 2008
Conferences > 11th Iranian Physical Chemistry Seminar- July 2008
Divisions: Conferences > 11th Iranian Physical Chemistry Seminar- July 2008
Subjects > Conferences > 11th Iranian Physical Chemistry Seminar- July 2008
Date Deposited: 17 Jun 2019 05:41
Last Modified: 17 Jun 2019 05:41
URI: http://repository.uma.ac.ir/id/eprint/6831

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