Cahyorini Kusumawardani
Marfuatun
Silabus Materi
Pertemuan
Materi
Pendahuluan
Koordinat Molekul
4,5
Mekanika Molekuler
6,7
Metode Abinitio
Ujian Sisipan
9,10
Metode Semiempiris
11
Metode DFT
12, 13
HKSA
14, 15
Presentasi Jurnal
16
UAS
Referensi
Cramer, C. J., 2004, Essentials of
Penilaian
Jenis Penilaian
Bobot
Tugas
20%
USIP
40%
UAS
40%
Komputasi Kimia
Pendahuluan
Kimia
Sifat molekul
Struktur atom
Energi dan selisih energi
Muatan
Momen dipol
Kereaktifan
Frekuensi getaran
Sifat Molekul
Equilibrium structures
Transition State structures
Microwave, NMR spectra
Reaction energies
Reaction barriers
Dissociation energies
Charge distributions
Reaction Rates
Reaction Free Energies
Circular Dichroism (optical, magnetic, vibrational)
Spin-orbit couplings
Full relativistic energies
Excited States (vertical)
Solvent Effects
pKas
Density matrix methods/geminals
Ketelitian Perhitungan
Komputasi
Struktur molekul (+/ 1%)
Entalpi reaksi (+/ 2 kkal/mol)
Frekuensi vibrasi (+/ 10%)
Energi bebas reaksi (+/ 5 kkal/mol)
diinginkan
Mempelajari mekanisme reaksi yang mungkin
terjadi
Menampilkan simulasi reaksi
Menentukan sifat-sifat dari molekul pereaksi
dan produk yang dihasilkan
Cartesian
internal
different types for
different purposes
Coordinates
Program
Molecular Properties
Interpretation
structures
energies
molecular orbitals
IR, NMR, UV
Satuan Atom
Quantity Name
Physical Significance
Value in SI units
Energy
Hartree
2 ionization energy of H
4.3597482 1018 J
Length
Bohr
0.529177249 1010 m
Charge
Electron
s charge
Electron
s mass
Mass
Velocity
Time
1.60217733 1019 C
9.1093898 1031 kg
Electron velocity in 1 Bohr
orbit
time for electron to travel 1
Bohr radius