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In agreement with this description the photoelectron spectrum for water shows a sharp peak for the nonbonding 1b 1 MO (12.6 eV) and three broad peaks for the 3a 1 MO (14.7 eV), 1b 2 MO (18.5 eV) and the 2a 1 MO (32.2 eV). [29] The 1b 1 MO is a lone pair, while the 3a 1, 1b 2 and 2a 1 MO's can be localized to give two O−H bonds and an in-plane ...
The bond order itself is the number of electron pairs (covalent bonds) between two atoms. [3] For example, in diatomic nitrogen N≡N, the bond order between the two nitrogen atoms is 3 (triple bond). In acetylene H–C≡C–H, the bond order between the two carbon atoms is also 3, and the C–H bond order is 1 (single bond).
A simple arithmetic calculator was first included with Windows 1.0. [5]In Windows 3.0, a scientific mode was added, which included exponents and roots, logarithms, factorial-based functions, trigonometry (supports radian, degree and gradians angles), base conversions (2, 8, 10, 16), logic operations, statistical functions such as single variable statistics and linear regression.
The Hückel definition of bond order attempts to quantify any additional stabilization that the system enjoys resulting from delocalization. In a sense, the Hückel bond order suggests that there are four π-bonds in benzene instead of the three that are implied by the Kekulé-type Lewis structures.
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NOVAS is a software library for astrometry-related numerical computations. Both Fortran and C versions are available. Netlib is a repository of scientific computing software which contains a large number of separate programs and libraries including BLAS, EISPACK, LAPACK and others. PAW is a free data analysis package developed at CERN.
The reactive empirical bond-order (REBO) model is a function for calculating the potential energy of covalent bonds and the interatomic force.In this model, the total potential energy of system is a sum of nearest-neighbour pair interactions which depend not only on the distance between atoms but also on their local atomic environment.
ML.NET is a free-software machine-learning library for the C# programming language. [4] [5] NAG Library is an extensive software library of highly optimized numerical-analysis routines for various programming environments. O-Matrix is a proprietary licensed matrix programming language for mathematics, engineering, science, and financial analysis.