Journal ArticleDOI
Non-empirical calculations on the conformation and hyperfine-structure of the silyl radical - influence of vibrational effects
TLDR
In this paper, an ab initio spin-restricted SCF and perturbative configuration interaction study of the silyl radical is presented, which predicts a nearly tetrahedral geometry for the radical with an inversion barrier of 5.85 kcal/mol.About:
This article is published in Chemical Physics Letters.The article was published on 1979-09-01. It has received 15 citations till now. The article focuses on the topics: Tetrahedral molecular geometry & Configuration interaction.read more
Citations
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Geometrical structures, force constants, and vibrational spectra of SiH, SiH2, SiH3, and SiH4
TL;DR: In this paper, a comprehensive theoretical examination of the re and r0 geometrical structures, harmonic and anharmonic vibrational frequencies, and infrared intensities of X2Π SiH, X 1A1, a 3B1, and A1B1 SiH2, X2A1 siH3, and X1A1SiH4 are presented.
Journal ArticleDOI
Vibrational modulation effects on the hyperfine coupling constants of fluoromethyl radicals
TL;DR: In this paper, a general quantum-mechanical protocol for the study of nonrigid free radicals has been applied to the series CH3, CH2F, CHF2, and CF3.
Journal ArticleDOI
Ab initio study of the vibrational dependence of hyperfine coupling constants in the methyl, silyl, and formaldehyde anion radicals
TL;DR: In this article, the influence of vibrational effects on the isotropic hyperfine coupling constants is studied by ab initio methods for the CH3, SiH3, and H2CO− radicals.
Journal ArticleDOI
Vacuum ultraviolet photoelectron spectroscopy of transient species. XVII. The SiH3(X 2A1) radical
TL;DR: In this paper, the first band in the vacuum ultraviolet photoelectron spectrum of the silyl radical, corresponding to the process SiH 3 (X 1 A′ 1 ) ← SiH3 (X 2 A 1 ), has been observed with HeI radiation.
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MRD CI calculations of excited states of the SiH3 radical, including potential curves for the inversion mode and the dissociation SiH3 → SiH2 + H☆
TL;DR: In this paper, the vertical spectrum of silyl radical (SiH 3 ) has been calculated using the MRD CI method and large basis sets, and it was shown that the first excited state is dissociative.
References
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Journal ArticleDOI
Gaussian‐Type Functions for Polyatomic Systems. II
Sigeru Huzinaga,Catalina Arnau +1 more
TL;DR: In this article, the use of a linear combination of Gaussian type orbitals (CGTO) instead of an individual Gaussian-type orbital (GTO) as a unit of basis functions for large-scale molecular calculations is discussed.
Journal ArticleDOI
Self-Consistent Field Theory for Open Shells of Electronic Systems
Journal ArticleDOI
Gaussian basis set for molecular wavefunctions containing second-row atoms
TL;DR: In this article, a Gaussian basis set consisting of 12s-type and 9p-type functions was optimized for the second-row atoms and energy values were also reported for different contractions of this basis set.
Journal ArticleDOI
Polarization Functions for First and Second Row Atoms in Gaussian Type MO-SCF Calculations
B. Roos,Per E. M. Siegbahn +1 more
TL;DR: A series of MO-SCF calculations, using a basis of Gaussian type functions, has been made in order to study the importance and size of polarization functions for first and second row atoms as discussed by the authors.
Journal ArticleDOI
Electronic Structure and Inversion Barrier of Ammonia
TL;DR: In this paper, the Hartree-Fock approximation of planar and pyramidal conformations of ammonia in its ground electronic state has been shown to have a lower total energy (ETequil) than any other such calculations which have been carried out.