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Semi-empirical quantum chemistry method
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systems, this was the Hückel method proposed by Erich Hückel. For all valence electron systems, the extended Hückel method was proposed by Roald HoffmannInteratomic Coulombic decay (1,876 words) [view diff] exact match in snippet view article find links to article
follows: Consider a cluster with two subunits, A and B. Suppose an inner-valence electron is removed from subunit A. If the resulting (ionized) state is higherAuger effect (714 words) [view diff] exact match in snippet view article find links to article
For light atoms (Z<12), this energy is most often transferred to a valence electron which is subsequently ejected from the atom. This second ejected electronLinear molecular geometry (346 words) [view diff] exact match in snippet view article find links to article
bonded to the two others. As described by the VSEPR model, the five valence electron pairs on the central atom form a trigonal bipyramid in which the threeRhodocene (7,140 words) [view diff] exact match in snippet view article find links to article
The increased stability of the 18-valence electron rhodium(I) dimer species as compared to the 19-valence electron rhodium(II) monomer likely explainsOrganyl group (112 words) [view diff] exact match in snippet view article find links to article
letter "R") is an organic substituent with one (sometimes more) free valence electron(s) at a carbon atom. The term is often used in chemical patent literatureNon-coordinating anion (898 words) [view diff] exact match in snippet view article find links to article
complex. For example, they are employed as counterions for the 14 valence electron cations [(C5H5)2ZrR]+ (R = methyl or a growing polyethylene chain)Anke Kracke (250 words) [view diff] exact match in snippet view article find links to article
Klaus Blaum at MPIK. She defended her thesis, The g-factor of the valence electron bound in lithiumlike silicon 28Si11+: The most stringent test of relativisticMetal aromaticity (658 words) [view diff] exact match in snippet view article find links to article
signal in the photoelectron spectrum corresponds to the removal of the valence electron with the lowest energy in the anion to the neutral M 3O 9 compoundRadical (chemistry) (4,610 words) [view diff] exact match in snippet view article
radical, is an atom, molecule, or ion that has at least one unpaired valence electron. With some exceptions, these unpaired electrons make radicals highlyDouble group (1,356 words) [view diff] exact match in snippet view article find links to article
complexes of ions that have a single unpaired electron in the metal ion's valence electron shell, like Ti3+, and complexes of ions that have a single "vacancy"Quantum defect (593 words) [view diff] exact match in snippet view article find links to article
wavefunction. A simple model of the potential experienced by the single valence electron of an alkali atom is that the ionic core acts as a point charge withExtended Hückel method (935 words) [view diff] exact match in snippet view article find links to article
in the new basis to the old ones by least squares method. As only valence electron wavefunctions are found by this method, one must fill the core electronVanadium tetrachloride (316 words) [view diff] exact match in snippet view article find links to article
reagent for the preparation of other vanadium compounds. With one more valence electron than diamagnetic TiCl4, VCl4 is a paramagnetic liquid. It is one ofUnbiunium (7,385 words) [view diff] exact match in snippet view article find links to article
periodic trends. For example, unbiunium is expected to have a s2p valence electron configuration, instead of the s2d of lanthanum and actinium or theSuperhard material (6,856 words) [view diff] exact match in snippet view article find links to article
(B, C, N, and O), but also introduces transition metals with high valence electron densities to provide high incompressibility. In this way, metals withBis(benzene)chromium (1,555 words) [view diff] exact match in snippet view article
(R•) to form 19-valence electron species (η5-C5H5)(η4-C5H5R)Co, bis(benzene)chromium reacts with radicals to form 17-valence electron species (η6-C6H6)(η5-C6H6R)CrStacking-fault energy (1,228 words) [view diff] no match in snippet view article find links to article
specifically base metal, alloying metals, percent of alloy metals, and valence-electron to atom ratio. It has long been established that the addition of alloyingMarianna S. Safronova (789 words) [view diff] case mismatch in snippet view article find links to article
of Atomic Properties and Parity Nonconservation in Systems with One Valence Electron. Ph. D. Advisor: Walter R. Johnson. Safronova is an expert in the fieldTransition metal complexes of aldehydes and ketones (442 words) [view diff] no match in snippet view article find links to article
metal centers (e.g., Zn2+). The pi-bonded mode is observed for low valence, electron-rich metal centers (e.g., Fe(0) and Os(0)). For the purpose of electron-countingFerrocenium tetrafluoroborate (360 words) [view diff] no match in snippet view article find links to article
A. (2000). "Synthesis, Crystal Structure, and Reactions of the 17-Valence-Electron Rhenium Methyl Complex [(η5-C5Me5)Re(NO)(P(4-C6H4CH3)3)(CH3)]+ B(3Molybdenum(V) chloride (597 words) [view diff] exact match in snippet view article
reflecting the fact that the formal oxidation state is +5, leaving one valence electron on the metal center. MoCl5 is prepared by chlorination of Mo metalDubnium (9,130 words) [view diff] exact match in snippet view article find links to article
niobium, and tantalum. Dubnium should share most properties, such as its valence electron configuration and having a dominant +5 oxidation state, with the otherTetracyanoethylene (394 words) [view diff] exact match in snippet view article find links to article
ISSN 0031-9007. PMID 10034821. Becker, P.; Coppens, P.; Ross, F. K. (1973). "Valence electron distribution in cubic tetracyanoethylene by the combined use of x-rayF-center (2,789 words) [view diff] exact match in snippet view article find links to article
radiation:: 209–216 a) Exciton formation. This amounts to an excitation of a valence electron in a halide ion. The energy gained (typically 7 or 8 eV) will partlyHyperpolarized gas MRI (5,162 words) [view diff] exact match in snippet view article find links to article
typically an alkali metal atom, such as rubidium, whose outer-shell valence electron is aligned by the laser light. Only atoms with electron spins thatQuadruple bond (793 words) [view diff] exact match in snippet view article find links to article
Philippe C. (2012). "Quadruple bonding in C2 and analogous eight-valence electron species". Nature Chemistry. 4 (3): 195–200. Bibcode:2012NatCh...4.F-center (2,789 words) [view diff] exact match in snippet view article find links to article
radiation:: 209–216 a) Exciton formation. This amounts to an excitation of a valence electron in a halide ion. The energy gained (typically 7 or 8 eV) will partlySalt metathesis reaction (709 words) [view diff] no match in snippet view article find links to article
A. Gladysz, "Synthesis, Crystal Structure, and Reactions of the 17-Valence-Electron Rhenium Methyl Complex [(η5-C5Me5)Re(NO)(P(4-C6H4CH3)3)(CH3)]+B(3,5-C6H3(CF3)2)4−:Photobiology (1,486 words) [view diff] exact match in snippet view article find links to article
absorb photons that matches their energy requirements they promote a valence electron from a ground state to an excited state and they become a lot moreDiatomic carbon (1,124 words) [view diff] exact match in snippet view article find links to article
Philippe C. (2012). "Quadruple bonding in C2 and analogous eight-valence electron species". Nature Chemistry. 4 (3): 195–200. Bibcode:2012NatCh...4.Oxalate (1,570 words) [view diff] exact match in snippet view article find links to article
Schleyer, Paul von Ragué (1981). "Conformational preferences of 34 valence electron A2X4 molecules: An ab initio Study of B2F4, B2Cl4, N2O4, and C 2O2−Arsenic compounds (918 words) [view diff] exact match in snippet view article find links to article
semiconductors gallium arsenide, indium arsenide, and aluminium arsenide. The valence electron count of GaAs is the same as a pair of Si atoms, but the band structureHypervalent molecule (4,517 words) [view diff] exact match in snippet view article find links to article
in molecules theory. This approach defines a parameter called the valence electron equivalent, γ, as “the formal shared electron count at a given atomTopological index (1,221 words) [view diff] case mismatch in snippet view article find links to article
Ghosh G (2003). "Extended Topochemical Atom (ETA) Indices in the Valence Electron Mobile (VEM) Environment as Tools". Internet Electronic Journal ofMolecular electronics (1,745 words) [view diff] exact match in snippet view article find links to article
polymers have backbones of contiguous sp2 hybridized carbon centers. One valence electron on each center resides in a pz orbital, which is orthogonal to thePlasmaron (1,040 words) [view diff] case mismatch in snippet view article find links to article
1103/physrevlett.110.146801. PMID 25167020. Matteo Guzzo; et al. (2011). "Valence Electron Photoemission Spectrum of Semiconductors: Ab Initio Description ofFermi surface (1,689 words) [view diff] exact match in snippet view article find links to article
{F}}}{\hbar }}={\frac {\sqrt {2mE_{\rm {F}}}}{\hbar }}} , determined by the valence electron concentration where ℏ {\displaystyle \hbar } is the reduced PlanckHelium dimer (4,056 words) [view diff] exact match in snippet view article find links to article
elevated to a higher energy level. This high energy electron can become a valence electron, and the electron that remains in the 1s orbital is a core electronNoble gas (data page) (512 words) [view diff] case mismatch in snippet view article
1520 1351 1170 1037 839 Static polarizability (Å3) 0.204 0.392 1.63 2.465 4.01 – – Average Valence Electron Energy (AVEE) 4.16 4.79 3.24 2.97 2.58 2.60 –Extended periodic table (15,259 words) [view diff] exact match in snippet view article find links to article
stabilization of the 8p subshell should result in a ground-state 8s28p1 valence electron configuration for element 121, in contrast to the ds2 configurationsMöbius aromaticity (1,900 words) [view diff] exact match in snippet view article find links to article
2014). "Planar Möbius aromatic pentalenes incorporating 16 and 18 valence electron osmiums". Nature Communications. 5: 3265. Bibcode:2014NatCo...5.3265ZCrystal structure prediction (1,454 words) [view diff] exact match in snippet view article find links to article
Pauling. For metals and semiconductors one has different rules involving valence electron concentration. However, prediction and rationalization are rather differentZintl phase (3,708 words) [view diff] exact match in snippet view article find links to article
to the more electronegative element in their composition. Thus, the valence electron concentration (VEC) of the anionic element is increased, and it formallyScintillation (physics) (2,233 words) [view diff] exact match in snippet view article
1s2 2s1 2p3. To describe the different valencies of carbon, the four valence electron orbitals, one 2s and three 2p, are considered to be mixed or hybridizedIonization energy (5,833 words) [view diff] exact match in snippet view article find links to article
therefore increasing the energy required to remove the (outermost) valence electron. Moving into d-block elements: The elements Sc with a 3d1 electronicHigh-energy X-rays (1,079 words) [view diff] exact match in snippet view article find links to article
spectroscopy for the investigation of momentum distribution of the valence electron shells. Imaging and tomography with high energies. Dedicated sourcesJemmis mno rules (1,581 words) [view diff] exact match in snippet view article find links to article
which provide 1 pair. Triple-decker complexes are known to obey a 30-valence electron (VE) rule. Subtracting 6 pairs of nonbonding electrons from the twoCis effect (1,053 words) [view diff] no match in snippet view article find links to article
[W(CO)4L]2− (L2− = O2C2H22−, S2C2H22−) and the Structure of the 16-Valence-Electron Complexes [W(CO)4L] and [W(CO)3L]2−". Organometallics. 20 (12): 2510–2524Plasmon (3,181 words) [view diff] exact match in snippet view article find links to article
are absorbed, yielding their distinct color. In semiconductors, the valence electron plasmon frequency is usually in the deep ultraviolet, while their electronicElectric current (4,349 words) [view diff] exact match in snippet view article find links to article
carriers that are places where the semiconductor crystal is missing a valence electron). This is the case in a p-type semiconductor. A semiconductor has electricalConductive polymer (3,352 words) [view diff] exact match in snippet view article find links to article
polymers have backbones of contiguous sp2 hybridized carbon centers. One valence electron on each center resides in a pz orbital, which is orthogonal to theConductive polymer (3,352 words) [view diff] exact match in snippet view article find links to article
polymers have backbones of contiguous sp2 hybridized carbon centers. One valence electron on each center resides in a pz orbital, which is orthogonal to theRydberg matter (2,262 words) [view diff] exact match in snippet view article find links to article
Schematic of valence electron distribution in a Rydberg matter made of excited (n=10) Cs atoms[citation needed]Metal carbonyl (7,973 words) [view diff] exact match in snippet view article find links to article
[Cp*2Fe]2+ (16-valence electron complex) quantitatively binds CO to give the diamagnetic Fe(IV)-carbonyl [Cp*2FeCO]2+ (18-valence electron complex). MetalTennessine (11,063 words) [view diff] exact match in snippet view article find links to article
(row) of the periodic table, continuing the trend would predict a valence electron configuration of 7s27p5, and it would therefore be expected to behaveVan der Waals force (3,987 words) [view diff] exact match in snippet view article find links to article
interactions are up to 40 times stronger than in H2, which has only one valence electron, and they are still not strong enough to achieve an aggregate stateIron-rich sedimentary rocks (2,062 words) [view diff] exact match in snippet view article find links to article
of iron. This form of iron is very stable structurally because its valence electron shell is half filled. Laterization is a soil forming process that occursPraseodymium (5,038 words) [view diff] exact match in snippet view article find links to article
charge. Even so, praseodymium can in some compounds lose a fourth valence electron because it is early in the lanthanide series, where the nuclear chargeNanocluster (4,269 words) [view diff] exact match in snippet view article find links to article
of nanoclusters depends on the number of atoms in the nanocluster, valence electron counts and encapsulating scaffolds. In the 1990s, Heer and his coworkersFree-radical theory of aging (3,070 words) [view diff] exact match in snippet view article find links to article
In chemistry, a free radical is any atom, molecule or ion with an unpaired valence electron.Hyperfine structure (4,511 words) [view diff] exact match in snippet view article find links to article
was given in 1930 by Enrico Fermi for an atom containing a single valence electron with an arbitrary angular momentum. The Zeeman splitting of this structureYtterbium (5,166 words) [view diff] exact match in snippet view article find links to article
exclusively form compounds with an oxidation state of +3. The +2 state has a valence electron configuration of 4f14 because the fully filled f-shell gives more stabilityPrediction of crystal properties by numerical simulation (1,346 words) [view diff] exact match in snippet view article find links to article
are assumed to be stable and are treated as a single object. Each valence electron is treated separately. Thus, for example, a Lithium atom is treatedResonance (chemistry) (5,100 words) [view diff] exact match in snippet view article
is controversial. A Lewis structure in which a central atom has a valence electron count greater than eight traditionally implies the participation ofNickel ternary chalcogenides (893 words) [view diff] case mismatch in snippet view article find links to article
"First-Order Phase Transition in BaNi2Ge2 and the Influence of the Valence Electron Count on Distortion of the ThCr 2 Si 2 {\displaystyle {\ce {ThCr2 Si2}}}Group 3 element (5,863 words) [view diff] exact match in snippet view article find links to article
relationship between yttrium and lutetium is primary, sharing both valence electron count and valence orbital type. The discovery of the group 3 elementsSuperheavy element (5,141 words) [view diff] exact match in snippet view article find links to article
also relativistically stabilized, resulting in a ground-state 8s28p1 valence electron configuration for element 121. Large changes are expected to occurPeriod 6 element (6,620 words) [view diff] exact match in snippet view article find links to article
been labeled as group 3 elements, because they both have a single valence electron in the d shell. However, both elements are often included in any generalComputational chemistry (8,356 words) [view diff] exact match in snippet view article find links to article
this was the Hückel method proposed by Erich Hückel, and for all valence electron systems, the extended Hückel method proposed by Roald Hoffmann. SometimesZeeman effect (5,318 words) [view diff] exact match in snippet view article find links to article
known as the Breit–Rabi formula and is useful for systems with one valence electron in an s {\displaystyle s} ( J = 1 / 2 {\displaystyle J=1/2} ) levelTetrahalodiboranes (1,864 words) [view diff] exact match in snippet view article find links to article
von Ragué Schleyer, Paul (1981). "Conformational preferences of 34 valence electron A2X4 molecules: Anab initio Study of B2F4, B2Cl4, N2O4, and C2O42−"Surface phonon (1,824 words) [view diff] exact match in snippet view article find links to article
that multiple phonon scattering events are unlikely, and its closed valence electron shell makes it inert, unlikely to bond with the surface upon whichFirst quantization (2,393 words) [view diff] no match in snippet view article find links to article
effect, the orbital angular momentum L {\displaystyle L} of the (valence) electron, takes the form L = l ℏ {\displaystyle L=l\hbar } , where l {\displaystyleScanning tunneling spectroscopy (3,643 words) [view diff] exact match in snippet view article find links to article
{\displaystyle \phi } is the apparent barrier height, STM and STS only sample valence electron states. Element-specific information is generally impossible to extractArsenic (15,165 words) [view diff] exact match in snippet view article find links to article
semiconductors gallium arsenide, indium arsenide, and aluminium arsenide. The valence electron count of GaAs is the same as a pair of Si atoms, but the band structureGlossary of biology (11,418 words) [view diff] exact match in snippet view article find links to article
ionic bond A type of chemical bond involving the complete transfer of valence electron(s) between two atoms. Such bonds typically occur between elements characterizedKwong-Tin Tang (1,302 words) [view diff] exact match in snippet view article find links to article
functions based on asymptomatic behavior and binding energies of the valence electron. When compared with the low order quantities that have been previouslyXenon (12,561 words) [view diff] case mismatch in snippet view article find links to article
Containing One or Two Highly Repulsive Ligands or Sterically Active Free Valence Electron Pairs". Inorg. Chem. 34 (7): 1868–1874. doi:10.1021/ic00111a039. ChristeGermylene (3,032 words) [view diff] exact match in snippet view article find links to article
bond angle for sp2 hybridized structure and thus proves the 4s24p2 valence electron configuration nature of germylene. The lone pair of germylene tendsFundamental series (998 words) [view diff] exact match in snippet view article find links to article
fundamental series lines for rubidium appear in the near infrared. The valence electron moves from the 4d level as the 3d is contained in an inner shell. TheyNihonium (13,847 words) [view diff] exact match in snippet view article find links to article
orbital name: 0 to s, 1 to p, 2 to d, etc. For theoretical purposes, the valence electron configuration may be represented to reflect the 7p subshell split asSerena DeBeer (2,547 words) [view diff] exact match in snippet view article find links to article
Emission Spectroscopy), one monitors the resultant fluorescence after a valence electron refills the ionized metal 1s core hole. As such, valence XES spectraNickel compounds (6,313 words) [view diff] case mismatch in snippet view article find links to article
"First-Order Phase Transition in BaNi2Ge2 and the Influence of the Valence Electron Count on Distortion of the ThCr 2 Si 2 {\displaystyle {\ce {ThCr2 Si2}}}Nonmetal (16,803 words) [view diff] exact match in snippet view article find links to article
Hoffmann R 2019, "Electronegativity seen as the ground-state average valence electron binding energy", Journal of the American Chemical Society, vol. 141Properties of metals, metalloids and nonmetals (9,191 words) [view diff] exact match in snippet view article find links to article
interatomic forces are greater than or equal to the atomic force, valence electron itinerancy is indicated. Metallic behaviour is then predicted. OtherwiseResonance ionization (3,289 words) [view diff] exact match in snippet view article find links to article
field of a short-timed pulsed laser to produce a positive ion and a valence electron. In a basic RIS process, a pulsed laser beam produces photons of theProtein adsorption (5,248 words) [view diff] exact match in snippet view article find links to article
to the specific bonding between positive metal ions and surrounding valence electron clouds. This intermolecular force is relatively strong, and gives riseCompliance constants (2,378 words) [view diff] exact match in snippet view article find links to article
Philippe C. (March 2012). "Quadruple bonding in C2 and analogous eight-valence electron species". Nature Chemistry. 4 (3): 195–200. Bibcode:2012NatCh...4.Metal ions in aqueous solution (7,653 words) [view diff] exact match in snippet view article find links to article
properties. Hydrogen is not a metal, but like them it tends to lose its valence electron in chemical reactions, forming a cation H+. In aqueous solution, thisUltra-high temperature ceramic (7,603 words) [view diff] exact match in snippet view article find links to article
JinPing; Meng, SongHe; Han, JieCai; Zhang, XingHong (1 November 2008). "Valence electron structure and properties of the ZrO2". Science in China Series E: TechnologicalXenon monochloride (22,323 words) [view diff] exact match in snippet view article find links to article
polarizability and elastic scattering similar to those of alkali metals. The valence electron, s, of the excited rare gas has a bond energy close to that of theXenon compounds (2,595 words) [view diff] case mismatch in snippet view article find links to article
Containing One or Two Highly Repulsive Ligands or Sterically Active Free Valence Electron Pairs". Inorg. Chem. 34 (7): 1868–1874. doi:10.1021/ic00111a039. ChristeHigh-entropy alloy (12,696 words) [view diff] exact match in snippet view article find links to article
properties. There are many methods to predict the structure of HEA. Valence electron concentration (VEC) can be used to predict the stability of the HEAX-ray diffraction (4,238 words) [view diff] exact match in snippet view article find links to article
crystal. Since the energy of an X-ray is much greater than that of a valence electron, the scattering may be modeled as Thomson scattering, the elastic interaction