✦ LIBER ✦

AB initio molecular orbital studies of the structural and spectral properties of dichlorosilylene, SiCl2

✍ Scribed by Ratnakar K. Gosavi; Otto P. Strausz

Publisher: Elsevier Science
Year: 1986
Tongue: English
Weight: 347 KB
Volume: 123
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(86)87016-6

No coin nor oath required. For personal study only.

✦ Synopsis

Molecular geometry optimization of % 'A, ground and several singlet and triplet excited states of SiCl, have been carried out at the RHF SCF level with 6-31G' basis set. For the ground 'Ai state, the computed bond length (R(Si-Cl) = 2.096 A), bond angle (KlSiCl = 101.19") and harmonic vibrational frequencies (it = 530.9, or = 212.8 and Y) = 521.1 cm-') are all in good agreement with the experimental values reported. The calculated electronic excitation energy of 30677 cm-' for the A'B,-%'A, transition also compares well with the experimental value of = 30000 cm-'.

📜 SIMILAR VOLUMES

Molecular orbital studies of the spectra

Molecular orbital studies of the spectral and structural properties of chlorosilylidyne, SiCl

✍ R.K. Gosavi; O.P. Strausz 📂 Article 📅 1986 🏛 Elsevier Science 🌐 English ⚖ 303 KB

Si-Cl bond distances for the 2 2~ ground and low lying c4Z, x 2L: and %' 2A excited states of SiCl have been optimized at the SCF and CI level with 6-31G\* basis set. O\_ptimized bond distances are in good agreement with experimental values. Computed electronic excitation energies for the X ?H-i 2Z

Structure and Spectral Properties of Aqu

Structure and Spectral Properties of Aqueous Hydrogen Fluoride Studied Using ab initio Molecular Dynamics.

✍ Atte J. Sillanpaeae; Christian Simon; Michael L. Klein; Kari Laasonen 📂 Article 📅 2010 🏛 John Wiley and Sons ⚖ 24 KB 👁 2 views

Triazene: An ab initio Molecular-Orbital

Triazene: An ab initio Molecular-Orbital Study of Structure, Properties, and Hydrogen-Transfer Reaction Pathways

✍ Minh-Tho Nguyen; Lienhard Hoesch 📂 Article 📅 1986 🏛 John Wiley and Sons 🌐 German ⚖ 572 KB

An AB initio molecular orbital study of

An AB initio molecular orbital study of the PF2 radical

✍ J.C. Cobb; A. Hinchliffe 📂 Article 📅 1974 🏛 Elsevier Science 🌐 English ⚖ 129 KB

Kcccivud 4 Ocrobcr I97 3 Gaussian orbital calculations 01. the ESR coupling consrunts in the PI-2 radical arc prescnred, in cscellcnt agree mcnt with experiment.

Ab initio molecular orbital studies for

Ab initio molecular orbital studies for compounds of magnesium

✍ Peter J. Gardner; Steve R. Preston; Rachel Siertsema; Derek Steele 📂 Article 📅 1993 🏛 John Wiley and Sons 🌐 English ⚖ 972 KB

## Abstract Using a 6‐311G\*\* basis set with estimation of correlation energy at the MP2 level, structural and energetic data for 40 molecular species containing magnesium have been calculated. For about half the species studied, further energetic data were obtained using Pople's G2 method. Enthal

Structure and Photoelectron Spectral Pro

Structure and Photoelectron Spectral Properties of I−⋅nCO2 Clusters: An ab Initio Study

✍ Dr. Arup K. Pathak 📂 Article 📅 2011 🏛 John Wiley and Sons 🌐 English ⚖ 358 KB 👁 2 views

## Abstract Structures and photoelectron spectral properties of I^−^⋅__n__CO~2~ (__n__=1–7) clusters are presented at the level of second‐order Møller–Plesset perturbation theory with relativistic corrections. Triple split‐valence 6‐311++G(d,p) basis set functions are employed herein. It is observe