Komputasi Kimia

Pertemuan I
Silabus
Standar Kompetensi
Menerapkan model matematis dengan bantuan komputer
untuk menyelesaikan masalah kimia
Kompetensi Dasar:
Menggunakan metode-metode mekanika kuantum
Menggunakan metode-metode optimasi geometri
Menyelesaikan masalah eksperimental kimia dengan
khemometri
Menterjemahkan kode program perangkat lunak untuk
menyelesaikan masalah kimia
Referensi
Cramer, C. J., 2004, Essentials of Computational Chemistry,
Theories and Models, John Wiley & Sons Ltd
Frisch M. J., Trucks G. W., Schlegel H. B., Scuseria G. E., Robb M.
A. et al., 1995, Gaussian98 (Revision A.1), Gaussian, Inc.,
Pittsburgh PA
Leach, A. R., 2001, Molecular Modelling, Principles and
Applications, Pearson Education Ltd., Essex
Rogers, D. W., 2003, Computational Chemistry Using the PC,
John Wiley & Sons, Inc.
Young, D. C., 2001, Computational Chemistry, A Practical Guide
for Applying Techniques to Real Worlds Problems,
Wiley-Interscience, New York
Metode Penilaian
Tugas:
Penulisan Z-matrix
Essay
Aktivitas dalam diskusi
Praktikum dan Pelaporan
Test tertulis (komprehensif)
Remidiasi untuk tiap KKD:
Tugas + ujian lisan
Lain-lain
Tata cara dan aturan perkuliahan mengikuti aturan fakultas
dan jurusan sesuai dengan buku pedoman fakultas dan
jurusan.
Kehadiran harus > 50% untuk tiap KKD, apabila kurang maka
dikenakan sanksi tidak boleh mengikuti tes evaluasi
kompetensi.
Tugas harus dikumpulkan sesuai dengan waktu yang diberikan.
Keterlambatan mengumpulkan tugas mengakibatkan tugas
tidak dinilai.
Konsultasi materi dapat dilakukan kapanpun pada jam kerja.
Konsultasi melalui e-mail (alamat email:
fajar.wibowo@gmail.com). Materi sepanjang tidak melanggar
copyright, akan diupload di
http://fajarwibowo.staff.mipa.uns.ac.id
 Komputasi Kimia
Pendahuluan
Definisi
Kimia Teori?
Kimia Komputasi/Komputasi Kimia
How does our modelling of intermolecular forces and potential
energy surfaces yield a powerful understanding of natural systems
at the molecular and ionic level
The underlying physical laws necessary for the mathematical
description of a large part of physics and the whole of chemistry are
thus completely known, and the only difficulty is that the exact
application of these laws leads to equations much too difficult to be
soluble
Computation is the use of digital technology to solve the
mathematical equations defining a particular theory or model.
 The term theoretical chemistry may be defined as the
mathematical description of chemistry.
The term computational chemistry is generally used when a
mathematical method is sufficiently well developed that it can
be automated for implementation on a computer.
Note that the words exact and perfect do not appear in these
definitions.
Very few aspects of chemistry can be computed exactly, but
almost every aspect of chemistry has been described in a
qualitative or approximately quantitative computational
scheme.
The biggest mistake a computational chemist can make is to
assume that any computed number is exact.
Catatan Penting
Computable Properties
Structure
Potential Energy Surface
Chemical Properties
Cost and Efficiency
Intrinsic Value
Hardware and Software
Algorithm
Prinsip Fundamental
Energi
Elektrostatik
Unit Atomik
Thermodinamika
Mekanika kuantum
Mekanika Statistik
Dari mana kita mulai?
Sistem Koordinat
Koordinat Eksternal Koordinat internal
Kartesian Z-matrik
Polar Reference pada sistem
Reference di luar sistem yang dipelajari
yang diamati Kelebihan.
Kelebihan: Kekurangan.
Kekurangan: