𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Ab initio studies of the homodimers of methane and silane – Geometries, interaction energies and vibrational spectra

✍ Scribed by Thomas A. Ford

Publisher
Elsevier Science
Year
2011
Tongue
English
Weight
242 KB
Volume
993
Category
Article
ISSN
0022-2860

No coin nor oath required. For personal study only.

✦ Synopsis

The structures and vibrational spectra of the weakly bound homodimers of methane and silane have been determined by means of a series of ab initio calculations at the level of second order Møller-Plesset perturbation theory and with a triple-zeta split valence Gaussian basis set augmented with polarization and diffuse functions on all atoms. The similarities and differences in the properties have been rationalized largely on the basis of the differing molecular quadrupole moments and polarizabilities, and the polarities of the CH and SiH bonds. The computed vibrational spectrum of the methane dimer has been compared with some literature infrared and Raman spectra measured in cryogenic matrices.

📜 SIMILAR VOLUMES

Ab initio study of C20 isomers: geometry
Ab initio study of C20 isomers: geometry and vibrational frequencies
✍ Zhiqiang Wang; Paul Day; Ruth Pachter 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 361 KB

Geometry optimizations are performed for three isomers of C2o, namely the ring, bowl (corannulene-like), and cage (fullerene-like) configurations, using both the local density functional approximation (LDA), and gradient-corrected density functional theory (BLYP). The BLYP results confirm the previo

Ab initio molecular geometry and anharmo
Ab initio molecular geometry and anharmonic vibrational spectra of thiourea and thiourea-d4
✍ Andrzej T. Kowal 📂 Article 📅 2010 🏛 John Wiley and Sons 🌐 English ⚖ 242 KB

Potential energy surface (PES) of thiourea, SC(NH 2 ) 2, has been searched for stable conformers under C 1 , C s , C 2 , and C 2v symmetry constraints by post-Hartree-Fock ab initio methods with electron correlation level varying from second-order Moeller-Plesset perturbation theory (MP2) to quadrat

Basis set effects and the choice of refe
Basis set effects and the choice of reference geometry in ab initio calculations of vibrational spectra
✍ D. Michalska; L. J. Schaad; P. C̆arsky; B. Andes Hess Jr.; C. S. Ewig 📂 Article 📅 1988 🏛 John Wiley and Sons 🌐 English ⚖ 876 KB

Tatewaki and Huzinaga's [J. Comput. Chem. 1, 205 (198011 basis sets, constructed to minimize superposition error, were used to calculate infrared (IR) frequencies and intensities. They were found inferior to Pople bases such as 3-21G and 6-31G\*. The question of whether a theoretical vibrational spe