Energies and Dipole Moments of Excited States of Ozone and Ozone Radical Cation Using Fock Space Multireference Coupled-Cluster Analytical Response Approach

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Title:Energies and Dipole Moments of Excited States of Ozone and Ozone Radical Cation Using Fock Space Multireference Coupled-Cluster Analytical Response Approach
Creators:
Ajitha, Devarajan
Hirao, Kimihiko
Pal, Sourav
Journal or Publication Title:
Collection of Czechoslovak Chemical Communications, 68, 1, pp. 47-60
Uncontrolled Keywords:Linear response, Fock space, Effective Hamiltonian, Multireference coupled cluster, Excited states

Abstract

Using the Fock space multireference coupled-cluster (FS-MRCC) analytical linear response approach, we report the dipole moments of low-lying singlet and triplet excited states of ozone. The low-lying singlet and triplet excited states are calculated at the ground-state geometry and at the adiabatic geometry for the <sup>1</sup>A<sub>2</sub> and <sup>1</sup>B<sub>1</sub>. For comparison we also calculate at the ground-state geometry the dipole moments of the <sup>1</sup>A<sub>2</sub>, <sup>1</sup>B<sub>1</sub> and <sup>1</sup>B<sub>2</sub> using multireference configuration interaction (MRCI) with a bigger VQZ basis and complete active space. We also report as by-product the excitation energy values in the singles and doubles approximation. At the ground-state geometry we also report the energy and the dipole moments of the <sup>2</sup>A<sub>1</sub>, <sup>2</sup>A<sub>2</sub> and <sup>2</sup>B<sub>1</sub> states of the ozone radical cation. The energy of the ozone cation radical is compared with the other correlated approaches. It matches well with the experimental values. <p>

Title:Energies and Dipole Moments of Excited States of Ozone and Ozone Radical Cation Using Fock Space Multireference Coupled-Cluster Analytical Response Approach
Creators:
Ajitha, Devarajan
Hirao, Kimihiko
Pal, Sourav
Uncontrolled Keywords:Linear response, Fock space, Effective Hamiltonian, Multireference coupled cluster, Excited states
Divisions:Life and Chemical Sciences > Institute of Organic Chemistry and Biochemistry > Collection of Czechoslovak Chemical Communications
Journal or Publication Title:Collection of Czechoslovak Chemical Communications
Volume:68
Number:1
Page Range:pp. 47-60
ISSN:0010-0765
E-ISSN:1212-6950
Publisher:Institute of Organic Chemistry and Biochemistry
Related URLs:
URLURL Type
http://dx.doi.org/10.1135/cccc20030047UNSPECIFIED
ID Code:2045
Item Type:Article
Deposited On:06 Feb 2009 17:15
Last Modified:06 Feb 2009 16:15

Citation

Ajitha, Devarajan; Hirao, Kimihiko; Pal, Sourav (2003) Energies and Dipole Moments of Excited States of Ozone and Ozone Radical Cation Using Fock Space Multireference Coupled-Cluster Analytical Response Approach. Collection of Czechoslovak Chemical Communications, 68 (1). pp. 47-60. ISSN 0010-0765

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