Ab initio study of the ground and low-lying states of FeH

M. Sodupe, J. M. Lluch, A. Oliva, F. Illas, J. Rubio

Research output: Contribution to journalArticleResearchpeer-review

24 Citations (Scopus)

Abstract

The electronic state of FeH dissociating into Fe (5D) and H (2S) have been studied at the restricted open Hartree-Fock (ROHF) and configuration interaction (CI) level of theory, using a relativistic pseudo-potential approach and including or not f functions in the basis set. The relative energies and spectroscopic properties obtained by us are in very good agreement with the experimental results found in the literature. In particular this work provides a new theoretical confirmation of a 4Δ electronic ground state for FeH. The effect of including or not f functions in the basis set is discussed. © 1990 American Institute of Physics.
Original languageEnglish
Pages (from-to)2478-2480
JournalThe Journal of Chemical Physics
Volume92
Issue number4
DOIs
Publication statusPublished - 1 Jan 1990

Fingerprint

Dive into the research topics of 'Ab initio study of the ground and low-lying states of FeH'. Together they form a unique fingerprint.

Cite this