Issue 23, 2008

The Σ states of the molecular hydrogen

Abstract

A class of doubly excited electronic states of the hydrogen molecule is reported. The states are of Σ symmetry and are located ca. 200 000 cm−1 above the ground state and about 75 000 cm−1 above the ionization threshold. The electronic wave functions employed to described these states have been expanded in the basis of exponentially correlated Gaussian (ECG) functions with the nonlinear parameters variationally optimized. The lowest 3Σg and 1Σu states dissociate into hydrogen atoms in the n = 2 state, whereas the lowest 3Σu and 1Σg states have H(n = 2) and H(n = 3) as the dissociation products. All the four states are attractive and accommodate vibrational levels. The location of the vibrational energy levels has been determined by solving the radial Schrödinger equation within the Born–Oppenheimer approximation.

Graphical abstract: The Σ− states of the molecular hydrogen

Article information

Article type
Paper
Submitted
29 Feb 2008
Accepted
02 Apr 2008
First published
08 May 2008

Phys. Chem. Chem. Phys., 2008,10, 3383-3389

The Σ states of the molecular hydrogen

J. Komasa, Phys. Chem. Chem. Phys., 2008, 10, 3383 DOI: 10.1039/B803548B

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