Issue 5, 2001

MCSCF response calculations of the excited states properties of the O2 molecule and a part of its spectrum

Abstract

A number of transitions including the triplet–singlet band f′1Σu+←X3Σg, have been studied by ab initio multi-configurational self-consistent field (MCSCF) response methods. Potential energy curves for eight excited states obtained by linear response calculation are in a good agreement with recent experimental data and exhibit some new findings. Quadrupole moments for the 12 lowest states have been calculated which can be used for intermolecular interaction analysis and solvent shift estimations. The nuclear quadrupole coupling constant, magnetizability tensor, nuclear spin–rotation coupling constant and rotational g-factor are also presented. For the three lowest singlet states these parameters are analyzed in detail.

Supplementary files

Article information

Article type
Paper
Submitted
16 Aug 2000
Accepted
08 Jan 2001
First published
12 Feb 2001

Phys. Chem. Chem. Phys., 2001,3, 720-729

MCSCF response calculations of the excited states properties of the O2 molecule and a part of its spectrum

B. F. Minaev and V. A. Minaeva, Phys. Chem. Chem. Phys., 2001, 3, 720 DOI: 10.1039/B006712L

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements