SOLUSI PERSAMAAN SCHRÖDINGER UNTUK MOLEKUL DIATOMIK SEDERHANA MENGGUNAKAN FUNGSI GELOMBANG SATU PARAMETER SLATER-TYPE ORBITAL

Fiqri Aditya Riyanto; Teguh Budi Prayitno; Yanoar Pribadi Sarwono

doi:10.21009/03.1201.FA37

Fiqri Aditya Riyanto Program Studi Fisika, FMIPA Universitas Negeri Jakarta, Jl. Rawamangun Muka No. 01, Rawamangun, Jakarta Timur 13220, Indonesia
Teguh Budi Prayitno Program Studi Fisika, FMIPA Universitas Negeri Jakarta, Jl. Rawamangun Muka No. 01, Rawamangun, Jakarta Timur 13220, Indonesia
Yanoar Pribadi Sarwono Pusat Riset Fisika Kuantum, Badan Riset dan Inovasi Nasional (BRIN), Tangerang Selatan 15314, Indonesia

DOI: https://doi.org/10.21009/03.1201.FA37

Abstract

Abstrak

Dalam paper ini kami menyajikan solusi persamaan Schrödinger untuk molekul diatomik sederhana menggunakan fungsi gelombang satu parameter Slater-type orbital. Fungsi gelombang disusun dengan pendekatan orbital molekul, dan dilanjutkan dengan optimasi eksponen orbital. Kami mengevaluasi 128 suku integral orbital molekul secara analitik untuk memperoleh energi total, dan kami menyajikan kurva energi potensial untuk bonding configuration dan menganalisis bagaimana proses disosiasi kedua atom. Hasil kami mendekati dengan perhitungan yang akurat dan menunjukkan peningkatan dari perhitungan standar. Kami juga membandingkan penggunaan Slater-type orbital dan Gaussian-type orbital serta perilakunya terhadap fungsi orbital 1s.

Kata-kata kunci: Persamaan Schrödinger, Slater-Type Orbital, Pendekatan MO, Solusi analitik.

Abstract

In this paper we present the solution of Schrödinger equation for simple diatomic molecules using the one-parameter Slater-type orbitals wave function. The wave function is constructed with the molecular orbital approach, and continued by orbital exponent optimization. We evaluating 128 molecular orbital integral terms analytically to obtain total energy, and we serve the potential energy curves for the bonding configuration and analyze how the dissociation process of two atoms. Our results are in good agreement with the accurate calculations and show good improvement than the standard calculations. We also compare the use of Slater-type and Gaussian-type orbitals and its behavior to the 1s orbital functions.

Keywords: Schrödinger equation, Slater-Type Orbital, MO approaches, Analytical solution.

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