✦ LIBER ✦

Local spin density calculations for XH3- and XH4-type molecules (X=C, Si, Ge and Sn)

✍ Scribed by A. Selmani; D.R. Salahub

Publisher: Elsevier Science
Year: 1988
Tongue: English
Weight: 301 KB
Volume: 146
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(88)87480-3

No coin nor oath required. For personal study only.

✦ Synopsis

Linear combination of Gaussian-type orbital-local spin density (LCGTO LSD) calculations have been performed from the XHS radical (X=C, Si, Ge and Sn). These calculations show, in agreement with experiment and with other calculations, that, within the LSD approximation, CH, is planar whereas SiH,, GeH3 and SnHj are pyramidal. The calculated barrier to inversion is considerably smaller than (60% of) either the experimental estimate from IR spectroscopy or the results of MRD CI calculations. Geometries and inversion barriers are predicted for GeH, and SnH,.

📜 SIMILAR VOLUMES

Correlated calculations of indirect nucl

✍ Sheela Kirpekar; Hans Jørgen Aagaard Jensen; Jens Oddershede 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 903 KB

An ab initio study of the structures and

An ab initio study of the structures and properties of the XH3.0.CO;2-6/asset/equation/tex2gif-stack-1.gif?v=1&t=h5o1u01t&s=f0564d329b3a20ba93f50bb114b0b5f43bd4e66a" class="inlineGraphic"> and XH3.0.CO;2-6/asset/equation/tex2gif-stack-2.gif?v=1&t=h5o1u01t&s=3028c085e80f7af45e0c371525a02839db9e470b" class="inlineGraphic"> (X=C, Si, Ge) dications

✍ Peter Babinec; Jerzy Leszczynski 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 206 KB 👁 3 views

The ab initio electronic structure calculations at the MP2 and the Becke Ž . 3LYP density functional levels in conjunction with the 6-311qqG 2 df, 2 pd basis set were used for the determination of the structure, vibrational spectra, and dissociation 2q 2q Ž . energies of the XH and XH X s C, Si, Ge