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ArticleOpen AccessTerbit 2022Versi 1

STUDI MOLEKUL m2N2 DENGAN GRUP SIMETRI D~h DAN D2h MENGGUNAKAN METODE AB INITIO

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<p style="margin: 1em 0px; color: #111111; font-family: Arial, Verdana, Helvetica, sans-serif; font-size: 11.2px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: 2; text-align: left; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; background-color: #fafafa;">The study on molecule m<sub>2</sub>N<sub>2</sub><span class="Apple-converted-space"> </span>(m=H, Li, Na, Be, Mg, B, Al, C, Si, N, P, O, S, F, Cl) with symmetrical groups D<sub>~h<span class="Apple-converted-space"> </span></sub>and D<sub>2h<span class="Apple-converted-space"> </span></sub>had been conducted by using Ab Initio method. As a part of HyperChem pro 6.0, this program was operated with Pentium 4. The research involved a number of linear cyclic molecules m-N-N-m as well as m-N-m-N. As the result of the computation process, it was found that generally the cyclic molecules m<sub>2</sub>N<sub>2<span class="Apple-converted-space"> </span></sub>were more stable than those of the other linear molecules signed with the smaller total energy. It was also found that the most stable linear molecules were NºN resulted from the optimalization of Cl-N-N-Cl with the total molecule energy: -637778.1251 kcal/mol. Meanwhile, the most stable cyclic molecules were S-N-S-N with the total molecule energy: -560789.9726 kcal/mol. </p><p style="margin: 1em 0px; color: #111111; font-family: Arial, Verdana, Helvetica, sans-serif; font-size: 11.2px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: 2; text-align: left; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; background-color: #fafafa;">Key words: cyclic molecule, ab initio</p>

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  1. Versi 1STUDI MOLEKUL m2N2 DENGAN GRUP SIMETRI D~h DAN D2h MENGGUNAKAN METODE AB INITIO2022 · oai:ais:artikel:574