تحديد انتالبيات تشكل المركبات التيوايتيرات الحلقية الثلاثية حتى السباعية غير المتجانسة في الحالة الغازية بالطرائق النظرية المختلفة عبر طاقات التذري ومخططات فصل الروابط
Abstract
تم تحديد انتالبيات تشكل المركبات التيوايتيرات الحلقية الثلاثية حتى السباعية 11) مركباً( في الحالة الغازية بالطرائق المركبة Gn وCBS، والسويتين النظريتين و من خلال التقريبين: طاقات التذري (AE) ومخططات فصل الروابط (BS). حدد الانحراف الوسطي المطلق (MAD) والانحراف القياسي (SD) للمعطيات النظرية عن القيم التجريبية. لوحظ أن طريقة فصل الروابط تقدم انحرافات وسطية مطلقة لمعظم الطرائق النظرية مقارنة بتقريب طاقة التذري؛ إذ تقدم السوية النظرية G3MP2 اقل قيمة لـ MAD، في حين تكون الانحرافات الموافقة للسويتين النظريتين و قريبة من انحرافات الطرائق المركبة. لا تبدي المجموعة الأساسية 6-31g(d,p) تأثيراً جوهرياً في النتائج النظرية. Enthalpy of formation for three- and seven- membered heterocyclic theoethers (11 compound) in gas state have been determined by different theoretical methods: compo-site methods (Gn, CBS) and two levels of theory and via two approaches: atomization energy (AE) and bond separation (BS). Median abs-lute deviations (MAD) and standard deviations (SD) of calculation values from experi-ment data have been determined for every used theoretical method. It has been observed that the bond separation approach produce lower value of MAD in most of the theoretical methods in comparison to the atomization energy approach; where the G3MP2 method produce lower value of MAD, while the deviations corresponding to the two levels of theory and is close to the deviations of the composite methods. The basic set doesn't show substantial effect in the theoretical results.Downloads
Published
How to Cite
Issue
Section
License

This work is licensed under a Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International License.
The authors retain the copyright and grant the right to publish in the magazine for the first time with the transfer of the commercial right to the Tishreen University Journal -Basic Sciences Series
Under a CC BY- NC-SA 04 license that allows others to share the work with of the work's authorship and initial publication in this journal. Authors can use a copy of their articles in their scientific activity, and on their scientific websites, provided that the place of publication is indicted in Tishreen University Journal -Basic Sciences Series . The Readers have the right to send, print and subscribe to the initial version of the article, and the title of Tishreen University Journal -Basic Sciences Series Publisher
journal uses a CC BY-NC-SA license which mean
You are free to:
- Share — copy and redistribute the material in any medium or format
- Adapt — remix, transform, and build upon the material
- The licensor cannot revoke these freedoms as long as you follow the license terms.
- Attribution — You must give appropriate credit, provide a link to the license, and indicate if changes were made. You may do so in any reasonable manner, but not in any way that suggests the licensor endorses you or your use.
- NonCommercial — You may not use the material for commercial purposes.
- ShareAlike — If you remix, transform, or build upon the material, you must distribute your contributions under the same license as the original.
- No additional restrictions — You may not apply legal terms or technological measures that legally restrict others from doing anything the license permits.