Quantum Mechanics Ppt 78650

picture2_Quantum Mechanics Ppt 78650 | Intro Qm Chem picture3_Quantum Mechanics Ppt 78650 | Intro Qm Chem

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File: Quantum Mechanics Ppt 78650 | Intro Qm Chem

Definition of Computational Chemistry • Computational Chemistry: Use mathematical approximations and computer programs to obtain results relative to chemical problems. • Computational Quantum Chemistry: Focuses specifically on equations and approximations ...

Filetype Power Point PPT | Posted on 06 Sep 2022 | 2 years ago

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...Definition of computational chemistry use mathematical approximations and computer programs to obtain results relative chemical problems quantum focuses specifically on equations derived from the postulates mechanics solve schrodinger equation for molecular systems ab initio uses methods that do not include any empirical parameters or experimental data what s it good is a rapidly growing field in computers are getting faster algorithims maturing some almost limitless properties can be calculated with equilibrium transition state structures dipole quadrapole moments polarizabilities vibrational frequencies ir raman spectra nmr electronic excitations uv reaction rates cross sections thermochemical motivation only solved exactly simple rigid rotor harmonic oscillator particle box hydrogen atom more complex i e many electron atoms molecules we need make simplifying assumptions numerically however still possible get very accurate also crummy general cost calculation increases accuracy size ...

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Posted on: 06 Sep 2022 | 2 years ago
Tag: download ppt, intro, chem,
Filetype: PPT
File size: 1.09 MB
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