计算化学基本概念定义,发展历史,应用以及前景ppt
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Chemistry
experimental
Time-dependent Schrödinger equation :
operato wavefuncti
r
on
Science
Slater determinant (Hartree-fock theory)
Religion
Science
Slater determinant (Hartree-fock theory)
computational chemistry
Comput er
Molecular informatio n
Propertie s
Molecular information(Input)
Definition
Computational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical problems. It uses methods of theoretical chemistry, incorporated into efficient computer programs, to calculate the structures and properties of molecules and solids.
THEORETICAL/COMPUTATIO NAL CHEMISTRY
LIN JING DEPARTMENT OF CHEMISTRY
JUNE 4 2018
Intended Learning Outcome
1. Explain the concepts of computational/theoretical chemistry
Religion
God
Unkno wn
Science
Slater determinant (Hartree-fock theory)
Religion
God
Jesus Christ
Unkno wn
Science
Slater determinant (Hartree-fock theory)
Religion
Limitations
High-scaling order
Methods
Application
Applications
Questions
A
B
C
D
Homework
Use H2 to illustrate what does each part mean.
God
Jesus Christ
Unkno wn
approximati on
indistinguishabl e
Definition
Theoretical chemistry is a branch of chemistry, which develops theoretical generalizations that are part of the theoretical arsenal of modern chemistry, for eBaidu Nhomakorabeaample, the concept of chemical bonding, chemical reaction, valence, the surface of potential energy, molecular orbitals, orbital interactions, molecule activation etc.
2. Identify interactions at quantum level for a molecule.
https://www.youtube.com/watch?v=0D5StDpMxas&li st=WL&index=10&t=0s
theoretical/computational
experimental
Time-dependent Schrödinger equation :
operato wavefuncti
r
on
Science
Slater determinant (Hartree-fock theory)
Religion
Science
Slater determinant (Hartree-fock theory)
computational chemistry
Comput er
Molecular informatio n
Propertie s
Molecular information(Input)
Definition
Computational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical problems. It uses methods of theoretical chemistry, incorporated into efficient computer programs, to calculate the structures and properties of molecules and solids.
THEORETICAL/COMPUTATIO NAL CHEMISTRY
LIN JING DEPARTMENT OF CHEMISTRY
JUNE 4 2018
Intended Learning Outcome
1. Explain the concepts of computational/theoretical chemistry
Religion
God
Unkno wn
Science
Slater determinant (Hartree-fock theory)
Religion
God
Jesus Christ
Unkno wn
Science
Slater determinant (Hartree-fock theory)
Religion
Limitations
High-scaling order
Methods
Application
Applications
Questions
A
B
C
D
Homework
Use H2 to illustrate what does each part mean.
God
Jesus Christ
Unkno wn
approximati on
indistinguishabl e
Definition
Theoretical chemistry is a branch of chemistry, which develops theoretical generalizations that are part of the theoretical arsenal of modern chemistry, for eBaidu Nhomakorabeaample, the concept of chemical bonding, chemical reaction, valence, the surface of potential energy, molecular orbitals, orbital interactions, molecule activation etc.
2. Identify interactions at quantum level for a molecule.
https://www.youtube.com/watch?v=0D5StDpMxas&li st=WL&index=10&t=0s
theoretical/computational