HC3P: results of coupled cluster calculations

Authors
Botschwina, P Merzliak, T Schulz, B Heyl, A
Citation
P. Botschwina et al., HC3P: results of coupled cluster calculations, J MOL STRUC, 517, 2000, pp. 301-306
Citations number
20
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF MOLECULAR STRUCTURE
ISSN journal
00222860 → ACNP
Volume
517
Year of publication
2000
Pages
301 - 306
Database
ISI
SICI code
0022-2860(20000216)517:<301:HROCCC>2.0.ZU;2-8
Abstract
On the basis of CCSD(T) calculations, an accurate equilibrium geometry (unc ertainties in bond lengths: ca. 0.0005 Angstrom) has been established for l inear HC3P. The CP equilibrium bond length is 1.5515 Angstrom and thus slig htly longer than in HCP. Harmonic vibrational wavenumbers, vibration-rotati on coupling constants and l-type doubling constants are reported. Accurate groundstate rotational constants are predicted for C-13 substituted species . (C) 2000 Elsevier Science B.V. All rights reserved.