Trends in low-lying electronic states of XH₂ (X = Li, Na, K)

Title: Trends in low-lying electronic states of XH₂ (X = Li, Na, K)
Creator: Page, Alister J.; von Nagy-Felsobuki, Ellak I.
Relation: Journal of Molecular Structure: THEOCHEM Vol. 853, Issue 1-3, p. 53-57
Publisher Link: http://dx.doi.org/10.1016/j.theochem.2007.12.002
Publisher: Elsevier
Resource Type: journal article
Date: 2008
Description: Relativistically-corrected CCSD(T), IC-MRCI and IC-MRCI+ Q have been employed in an investigation of low-lying states of LiH₂, NaH₂ and KH₂. The lowest ²A₁ and ²∑⁻ states were found to be purely repulsive, in agreement with previous predictions. Equilibrium structures of the ²B₂, ²B₁ and ²∑g⁺ states have been calculated and are in good agreement with available theoretical data. For the C₂v species the main factor determining the structure and stability was the relative orientations and occupations of the valence p atomic orbital of the metal and the H₂ 1σg orbital. The presence of occupied p orbitals in the metal ligand increased the stability of the D∞h species. Spectroscopic parameters of the ²B₂, ²B₁ and ²∑g⁺ states of KH₂ are reported here for the first time.
Subject: CCSD(T); MRCI; alkali metal hydride; excited state
Identifier: http://hdl.handle.net/1959.13/43004
Identifier: uon:5138
Identifier: ISSN:0166-1280
Language: eng
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