The investigation of different properties of Sarin: A theoretical study

الموضوعات : Journal of Physical & Theoretical Chemistry

Z. Yousefian ¹ , K. Zare ²

1 - -
2 - -

تاريخ الإرسال : 04 الإثنين , شعبان, 1435 تاريخ التأكيد : 04 الإثنين , شعبان, 1435 تاريخ الإصدار : 25 الثلاثاء , ذو القعدة, 1434

الکلمات المفتاحية: Sarin, Quantum Mechanic, Chemical warfare,

ملخص المقالة :

At the present study, different properties of Sarin with the formula [(CH3)2CHO]CH3POF was studiedin gas phase. Geometrical optimizations of Sarin, single point calculation, NMR and Electricalparameters were carried out in gas phase with the Hartee -Fock method coupled to 6-31g* basis setsfor all atoms. The results obtained from a comparison between tables and charts came up fordiscussion and analysis.