Evaluasi efek many body pada kompleks Zn2+-H2O

Barroroh, Himmatul (2005) Evaluasi efek many body pada kompleks Zn2+-H2O. Saintika, Jurnal Sains, Technology dan Agama. ISSN 1693-640x

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Abstract

ABSTRACT:

Many body effects of Zn2+-H2O system has been investigated in order to know the features and effects of non-additivity contribution to pairwise additivity assumption in constructing intermolecular potential energy function for Zn2+-H2O system.

The effects was investigated by calculate ion-ligan interaction energies at optimized Zn(H2O)n2+ complexes. Optimization was carried out under ab initio method on RHF level using LANL2 DZ ECP basis sets for Zn, and SBKJC DZP ECP basis sets for O and H atoms. The features has been calculated including average binding energy per ligan molecule (∆Eavbin), average pairwise interaction energies, (∆Eavpi), to evaluate error due to apply pairwise additivity assumption on calculation of interaction energies, % non-additivity, (%∆Eavbin and %∆Eavpi), and ligan-ligan repulsion energies, (∆Erpl).

The result showed that as the Zn2+-O distance increased, where the number of ligan, n, increased, there was a tendency of ligan stabilization energy per molecule to decrease of 38%, (%∆Eavbin). Ligan-ligan repulsion energy (∆Erlp) for each of Zn2+-(H2O) pairs counted about 3.1-4.2 kcal mol-1. Error on average pairwise interaction energy, (%∆Eavpi), due to neglect of many body effects on Zn(H2O)62+ complex reached 22% or as high as -20.1 kcal mol-1.

ABSTRAK:

Telah dilakukan penelitian tentang pengaruh efek many-body untuk sistem Zn2+- H2O. Dengan mengetahui efek many-body, dapat ditetapkan perlu tidaknya digunakanya kontribusi non-additivity selain asumsi pairwise additivity dalam penyusunan fungsi energi potensial intermolekuler dalam sistem Zn2+-H2O.

Efek many-body pada interaksi antara ion-ligan diselidiki melalui perhitungan ab initio optimasi kompleks ion-ligan Zn(H2O)n2+, dimana n=1-6, pada tingkat RHF dengan menggunakan basis set LANL2 DZ ECP untuk Zn2+ dan SBKJC DZP ECP untuk atom O dan H. Kemudian dihitung energi ikat rerata per molekul ligan, (∆Eavbin). Untuk mengevaluasi adanya kemungkinan kesalahan berkenaan dengan digunakannya asumsi pairwise additivity pada perhitungan energi interaksi yang mengabaikan efek many-body, maka dihitung energi interaksi pasangan rerata, (∆Eavpi) antara M dan L dalam kompleks MLn, persentase non-additivity, (%∆Eavbin dan %∆Eavpi) serta energi tolakan antar ligan, (∆Erpl).

Hasil penelitian menunjukkan bahwa seiring meningkatnya jarak Zn2+-O dimana n semakin besar, maka didapati kecenderungan penurunan energi stabilisasi ligan per molekul (∆Eavbin) dengan persentase (%∆Eavbin) sebesar 38%. Energi tolak ligan-ligan (∆Erlp) untuk setiap interaksi pasangan berkisar antara 3,1-4,2 kkal mol-1. Persentase kesalahan energi interaksi pasangan rerata (%∆Eavpi ) pada [Zn(H2O)6]2+ mencapai 22% atau sama dengan -20,1 kkal mol-1.

Item Type: Journal Article
Keywords: many body effects, metal-ligan complex, complex stabilization energy. efek many body, kompleks logam-ligan, energi stabilisasi kompleks.
Subjects: 03 CHEMICAL SCIENCES > 0307 Theoretical and Computational Chemistry > 030799 Theoretical and Computational Chemistry not elsewhere classified
Divisions: Faculty of Mathematics and Sciences > Department of Chemistry
Depositing User: Himmatul Barroroh
Date Deposited: 28 Jan 2017 23:40

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