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[4] [5] An extended version of this model is used to describe the whole class of hypervalent molecules such as phosphorus pentafluoride and sulfur hexafluoride as well as multi-center π-bonding such as ozone and sulfur trioxide. There are also molecules such as diborane (B 2 H 6) and dialane (Al 2 H 6) which have three-center two-electron bond ...
Spartan is a molecular modelling and computational chemistry application from Wavefunction. [2] It contains code for molecular mechanics, semi-empirical methods, ab initio models, [3] density functional models, [4] post-Hartree–Fock models, [5] and thermochemical recipes including G3(MP2) [6] and T1. [7]
Sulfur tetrafluoride is a chemical compound with the formula S F 4. It is a colorless corrosive gas that releases dangerous hydrogen fluoride gas upon exposure to water or moisture. Sulfur tetrafluoride is a useful reagent for the preparation of organofluorine compounds , [ 3 ] some of which are important in the pharmaceutical and specialty ...
The seesaw geometry occurs when a molecule has a steric number of 5, with the central atom being bonded to 4 other atoms and 1 lone pair (AX 4 E 1 in AXE notation). An atom bonded to 5 other atoms (and no lone pairs) forms a trigonal bipyramid with two axial and three equatorial positions, but in the seesaw geometry one of the atoms is replaced ...
The overall geometry is further refined by distinguishing between bonding and nonbonding electron pairs. The bonding electron pair shared in a sigma bond with an adjacent atom lies further from the central atom than a nonbonding (lone) pair of that atom, which is held close to its positively charged nucleus. VSEPR theory therefore views ...
An LCAO in, for example, sulfur hexafluoride, taking a basis set of the one sulfur 3s-orbital, the three sulfur 3p-orbitals, and six octahedral geometry symmetry-adapted linear combinations (SALCs) of fluorine orbitals, a total of ten molecular orbitals are obtained (four fully occupied bonding MOs of the lowest energy, two fully occupied ...
The EGS (Electron Gamma Shower) computer code system is a general purpose package for the Monte Carlo simulation of the coupled transport of electrons and photons in an arbitrary geometry for particles with energies from a few keV up to several hundreds of GeV. [1]
Thionyl tetrafluoride, also known as sulfur tetrafluoride oxide, is an inorganic compound with the formula S O F 4. It is a colorless gas. The shape of the molecule is a distorted trigonal bipyramid, with the oxygen found on the equator. The atoms on the equator have shorter bond lengths than the fluorine atoms on the axis.