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In chemistry, the hydron, informally called proton, [2] is the cationic form of atomic hydrogen, represented with the symbol H +The general term "hydron", endorsed by IUPAC, encompasses cations of hydrogen regardless of isotope: thus it refers collectively to protons (1 H +) for the protium isotope, deuterons (2 H + or D +) for the deuterium isotope, and tritons (3 H + or T +) for the tritium ...
The primary difference between a computer algebra system and a traditional calculator is the ability to deal with equations symbolically rather than numerically. The precise uses and capabilities of these systems differ greatly from one system to another, yet their purpose remains the same: manipulation of symbolic equations .
Spartan applies computational chemistry methods (theoretical models) to many standard tasks that provide calculated data applicable to the determination of molecular shape conformation, structure (equilibrium and transition state geometry), NMR, IR, Raman, and UV-visible spectra, molecular (and atomic) properties, reactivity, and selectivity.
Quantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry. Most include the Hartree–Fock (HF) and some post-Hartree–Fock methods. They may also include density functional theory (DFT), molecular mechanics or semi-empirical quantum chemistry methods.
Hydron: general name referring to the positive ion of any hydrogen isotope (H +) Proton: 1 H + (i.e. the cation of protium) Deuteron: 2 H +, D + Triton: 3 H +, T + In addition, the ions produced by the reaction of these cations with water as well as their hydrates are called hydrogen ions: Hydronium ion: H 3 O + Zundel cation: H 5 O 2 + (named ...
Depiction of a hydrogen atom showing the diameter as about twice the Bohr model radius. (Image not to scale) A hydrogen atom is an atom of the chemical element hydrogen.The electrically neutral hydrogen atom contains a single positively charged proton in the nucleus, and a single negatively charged electron bound to the nucleus by the Coulomb force.
Genius (also known as the Genius Math Tool) is a free open-source numerical computing environment and programming language, [2] similar in some aspects to MATLAB, GNU Octave, Mathematica and Maple. Genius is aimed at mathematical experimentation rather than computationally intensive tasks. It is also very useful as just a calculator.
Computational chemistry can help predict values like activation energy from catalysis. The presence of the catalyst opens a different reaction pathway (shown in red) with lower activation energy. The final result and the overall thermodynamics are the same. Computational chemistry is a tool for analyzing catalytic systems without doing experiments.