Kimia kuantum didasarkan pada postulat mekanika kuantum, dimana mekanika kuantum diperlukan untuk mempelajari partikel-partikel mikroskopis seperti elektron, inti atom, atom dan molekul, dinamika mekanika klasik tidak mampu untuk menjelaskan kelakuan-kelakuan partikel tersebut (menguraikan sifat-sifat dasar partikel yang penting karena elektron terlibat dalam perubahan kimia) (Hyperchem Manual, 2002).
Mekanika kuantum dalam prakteknya terbagi menjadi dua metode, yaitu ab initio dan semiempirik. Perhitungan mekanika kuantum semiempirik biasa dipilih untuk kajian dengan jumlah senyawa banyak. Beberapa metode ini antara lain adalah metode extended huckl, CNDO, INDO, MINDO3 (modified intermediate neglect differential 3), MNDO, AM1, dan PM3 (Katritzky, 1997).
Postulat mekanika kuantum menjadi dasar perhitungan dalam kimia kuantum. Kimia kuantum sistem digambarkan sebagai fungsi gelombang yang dapat diperoleh dengan menyelesaikan persamaan Schrodinger. Persamaan ini terkait dengan sistem dalam keadaan stasioner dan energi sistem dinyatakan dalam operator Hamiltonian. Operator Hamiltonian dapat dilihat sebagai aturan untuk mendapatkan energi terasosiasi dengan fungsi gelombang yang menggambarkan posisi dari inti atom dan elektron dalam sistem (Katritzky, 1997).
Mekanika kuantum dalam prakteknya terbagi menjadi dua metode, yaitu ab initio dan semiempirik. Perhitungan mekanika kuantum semiempirik biasa dipilih untuk kajian dengan jumlah senyawa banyak. Beberapa metode ini antara lain adalah metode extended huckl, CNDO, INDO, MINDO3 (modified intermediate neglect differential 3), MNDO, AM1, dan PM3 (Katritzky, 1997).
Postulat mekanika kuantum menjadi dasar perhitungan dalam kimia kuantum. Kimia kuantum sistem digambarkan sebagai fungsi gelombang yang dapat diperoleh dengan menyelesaikan persamaan Schrodinger. Persamaan ini terkait dengan sistem dalam keadaan stasioner dan energi sistem dinyatakan dalam operator Hamiltonian. Operator Hamiltonian dapat dilihat sebagai aturan untuk mendapatkan energi terasosiasi dengan fungsi gelombang yang menggambarkan posisi dari inti atom dan elektron dalam sistem (Katritzky, 1997).
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