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Generalized Valence Bond
The generalized valence bond (GVB) is a method in valence bond theory that uses flexible orbitals in the general way used by modern valence bond theory. The method was developed by the group of William A. Goddard, III around 1970. Theory The generalized Coulson–Fischer theory for the hydrogen molecule, discussed in Modern valence bond theory, is used to describe every electron pair in a molecule. The orbitals for each electron pair are expanded in terms of the full basis set and are non-orthogonal. Orbitals from different pairs are forced to be orthogonal - the strong orthogonality condition. This condition simplifies the calculation but can lead to some difficulties. Calculations GVB code in some programs, particularly GAMESS (US) General Atomic and Molecular Electronic Structure System (GAMESS (US)) is computer software for computational chemistry. The original code started on October 1, 1977 as a National Resources for Computations in Chemistry project. In 1981, the code ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Valence Bond Theory
In chemistry, valence bond (VB) theory is one of the two basic theories, along with molecular orbital (MO) theory, that were developed to use the methods of quantum mechanics to explain chemical bonding. It focuses on how the atomic orbitals of the dissociated atoms combine to give individual chemical bonds when a molecule is formed. In contrast, molecular orbital theory has orbitals that cover the whole molecule. History In 1916, G. N. Lewis proposed that a chemical bond forms by the interaction of two shared bonding electrons, with the representation of molecules as Lewis structures. The chemist Charles Rugeley Bury suggested in 1921 that eight and eighteen electrons in a shell form stable configurations. Bury proposed that the electron configurations in transitional elements depended upon the valence electrons in their outer shell. In 1916, Kossel put forth his theory of the ionic chemical bond (octet rule), also independently advanced in the same year by Gilbert N. Lew ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Modern Valence Bond Theory
Modern valence bond theory is the application of valence bond theory (VBT) with computer programs that are competitive in accuracy and economy, with programs for the Hartree–Fock or post-Hartree-Fock methods. The latter methods dominated quantum chemistry from the advent of digital computers because they were easier to program. The early popularity of valence bond methods thus declined. It is only recently that the programming of valence bond methods has improved. These developments are due to and described by Gerratt, Cooper, Karadakov and Raimondi (1997); Li and McWeeny (2002); Joop H. van Lenthe and co-workers (2002); Song, Mo, Zhang and Wu (2005); and Shaik and Hiberty (2004) While molecular orbital theory (MOT) describes the electronic wavefunction as a linear combination of basis functions that are centered on the various atoms in a species (linear combination of atomic orbitals), VBT describes the electronic wavefunction as a linear combination of several valence bond st ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
William A
William is a masculine given name of Germanic origin. It became popular in England after the Norman conquest in 1066,All Things William"Meaning & Origin of the Name"/ref> and remained so throughout the Middle Ages and into the modern era. It is sometimes abbreviated "Wm." Shortened familiar versions in English include Will or Wil, Wills, Willy, Willie, Bill, Billie, and Billy. A common Irish form is Liam. Scottish diminutives include Wull, Willie or Wullie (as in Oor Wullie). Female forms include Willa, Willemina, Wilma and Wilhelmina. Etymology William is related to the German given name ''Wilhelm''. Both ultimately descend from Proto-Germanic ''*Wiljahelmaz'', with a direct cognate also in the Old Norse name ''Vilhjalmr'' and a West Germanic borrowing into Medieval Latin ''Willelmus''. The Proto-Germanic name is a compound of *''wiljô'' "will, wish, desire" and *''helmaz'' "helm, helmet".Hanks, Hardcastle and Hodges, ''Oxford Dictionary of First Names'', Oxfor ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Physical Review Letters
''Physical Review Letters'' (''PRL''), established in 1958, is a peer-reviewed, scientific journal that is published 52 times per year by the American Physical Society. The journal is considered one of the most prestigious in the field of physics. Over a quarter of Physics Nobel Prize-winning papers between 1995 and 2017 were published in it. ''PRL'' is published both online and as a print journal. Its focus is on short articles ("letters") intended for quick publication. The Lead Editor is Hugues Chaté. The Managing Editor is Robert Garisto. History The journal was created in 1958. Samuel Goudsmit, who was then the editor of '' Physical Review'', the American Physical Society's flagship journal, organized and published ''Letters to the Editor of Physical Review'' into a new standalone journal'','' which became ''Physical Review Letters''. It was the first journal intended for the rapid publication of short articles, a format that eventually became popular in many other fiel ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Coulson–Fischer Theory
In theoretical chemistry and molecular physics, Coulson–Fischer theory provides a quantum mechanical description of the electronic structure of molecules. The 1949 seminal work of Coulson and FischerC.A. Coulson and I. Fischer, ''Notes on the Molecular Orbital Treatment of the Hydrogen Molecule'', Phil. Mag. 40, 386 (1949) established a theory of molecular electronic structure which combines the strengths of the two rival theories which emerged soon after the advent of quantum chemistry - valence bond theory and molecular orbital theory, whilst avoiding many of their weaknesses. For example, unlike the widely used Hartree–Fock molecular orbital method, Coulson–Fischer theory provides a qualitatively correct description of molecular dissociative processes. The Coulson–Fischer wave function has been said to provide a ''third way'' in quantum chemistry. Modern valence bond theory is often seen as an extension of the Coulson–Fischer method. Theory Coulson–Fischer theory ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Hydrogen Molecule
Hydrogen is a chemical element; it has symbol H and atomic number 1. It is the lightest and most abundant chemical element in the universe, constituting about 75% of all normal matter. Under standard conditions, hydrogen is a gas of diatomic molecules with the formula , called dihydrogen, or sometimes hydrogen gas, molecular hydrogen, or simply hydrogen. Dihydrogen is colorless, odorless, non-toxic, and highly combustible. Stars, including the Sun, mainly consist of hydrogen in a plasma state, while on Earth, hydrogen is found as the gas (dihydrogen) and in molecular forms, such as in water and organic compounds. The most common isotope of hydrogen (H) consists of one proton, one electron, and no neutrons. Hydrogen gas was first produced artificially in the 17th century by the reaction of acids with metals. Henry Cavendish, in 1766–1781, identified hydrogen gas as a distinct substance and discovered its property of producing water when burned; hence its name means 'wat ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Modern Valence Bond Theory
Modern valence bond theory is the application of valence bond theory (VBT) with computer programs that are competitive in accuracy and economy, with programs for the Hartree–Fock or post-Hartree-Fock methods. The latter methods dominated quantum chemistry from the advent of digital computers because they were easier to program. The early popularity of valence bond methods thus declined. It is only recently that the programming of valence bond methods has improved. These developments are due to and described by Gerratt, Cooper, Karadakov and Raimondi (1997); Li and McWeeny (2002); Joop H. van Lenthe and co-workers (2002); Song, Mo, Zhang and Wu (2005); and Shaik and Hiberty (2004) While molecular orbital theory (MOT) describes the electronic wavefunction as a linear combination of basis functions that are centered on the various atoms in a species (linear combination of atomic orbitals), VBT describes the electronic wavefunction as a linear combination of several valence bond st ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Orthogonal
In mathematics, orthogonality (mathematics), orthogonality is the generalization of the geometric notion of ''perpendicularity''. Although many authors use the two terms ''perpendicular'' and ''orthogonal'' interchangeably, the term ''perpendicular'' is more specifically used for lines and planes that intersect to form a right angle, whereas ''orthogonal'' is used in generalizations, such as ''orthogonal vectors'' or ''orthogonal curves''. ''Orthogonality'' is also used with various meanings that are often weakly related or not related at all with the mathematical meanings. Etymology The word comes from the Ancient Greek ('), meaning "upright", and ('), meaning "angle". The Ancient Greek (') and Classical Latin ' originally denoted a rectangle. Later, they came to mean a right triangle. In the 12th century, the post-classical Latin word ''orthogonalis'' came to mean a right angle or something related to a right angle. Mathematics Physics Optics In optics, polarization ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
GAMESS (US)
General Atomic and Molecular Electronic Structure System (GAMESS (US)) is computer software for computational chemistry. The original code started on October 1, 1977 as a National Resources for Computations in Chemistry project. In 1981, the code base split into GAMESS (US) and GAMESS (UK) variants, which now differ significantly. GAMESS (US) is maintained by the members of the Gordon Research Group at Iowa State University. GAMESS (US) source code is available as source-available freeware, but is not open-source software, due to license restrictions. Abilities GAMESS (US) can perform several general computational chemistry calculations, including Hartree–Fock method, density functional theory (DFT), generalized valence bond (GVB), and multi-configurational self-consistent field (MCSCF). Correlation corrections after these SCF calculations can be estimated by configuration interaction (CI), second order Møller–Plesset perturbation theory (MP2), and coupled cluster (CC) ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Chemical Bonding
A chemical bond is the association of atoms or ions to form molecules, crystals, and other structures. The bond may result from the electrostatic force between oppositely charged ions as in ionic bonds or through the sharing of electrons as in covalent bonds, or some combination of these effects. Chemical bonds are described as having different strengths: there are "strong bonds" or "primary bonds" such as covalent, ionic and metallic bonds, and "weak bonds" or "secondary bonds" such as dipole–dipole interactions, the London dispersion force, and hydrogen bonding. Since opposite electric charges attract, the negatively charged electrons surrounding the nucleus and the positively charged protons within a nucleus attract each other. Electrons shared between two nuclei will be attracted to both of them. "Constructive quantum mechanical wavefunction interference" stabilizes the paired nuclei (see Theories of chemical bonding). Bonded nuclei maintain an optimal distance (t ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
