Transcript Catatan_Kuliah I

Pertemuan I
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Standar Kompetensi
◦ Menerapkan model matematis dengan bantuan
komputer untuk menyelesaikan masalah kimia
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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
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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
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Tugas:
◦ Penulisan Z-matrix
◦ Essay
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Aktivitas dalam diskusi
Praktikum dan Pelaporan
Test tertulis (komprehensif)
Remidiasi untuk tiap KKD:
◦ Tugas + ujian lisan
NilaiAkhir
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KKD1  KKD 2  KKD3  KKD 4
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4
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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:
[email protected]). Materi sepanjang tidak
melanggar copyright, akan diupload di
http://fajarwibowo.staff.mipa.uns.ac.id
Pendahuluan
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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.
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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.
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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.
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Computable Properties
◦ Structure
◦ Potential Energy Surface
◦ Chemical Properties
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Cost and Efficiency
◦ Intrinsic Value
◦ Hardware and Software
◦ Algorithm
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Energi
Elektrostatik
Unit Atomik
Thermodinamika
Mekanika kuantum
Mekanika Statistik
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Koordinat
Eksternal
◦ Kartesian
◦ Polar
 Reference di luar
sistem yang diamati
 Kelebihan:
 Kekurangan:
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Koordinat internal
◦ Z-matrik
 Reference pada
sistem yang dipelajari
 Kelebihan.
 Kekurangan.