Electronic Resource
Spin state splitting in carbon gasification models
| العنوان: | Spin state splitting in carbon gasification models |
|---|---|
| المؤلفون: | Frankcombe, Terry |
| المصدر: | Journal of Physical Chemistry A |
| بيانات النشر: | American Chemical Society 2009 |
| نوع الوثيقة: | Electronic Resource |
| مستخلص: | Complete active space self-consistent field calculations have been performed on several models commonly used to investigate carbon gasification rates. These calculations clarify the level of electronic spin state splitting in these models. The spin splittings are much smaller than previously calculated, indicating that ab initio methods capable of describing, for example, open shell singlet states are required to perform accurate calculations on these models. The hybrid density functional theory methods commonly used to investigate gasification reactions do not fulfill this criterion. |
| مصطلحات الفهرس: | Keywords: Ab initio methods; Carbon gasifications; Complete active space self-consistent fields; Electronic spin state; Gasification reactions; Hybrid density functional theories; Open shells; Singlet state; Spin splittings; Spin state; Density functional theory; G, Journal article |
| URL: | |
| الاتاحة: | Open access content. Open access content |
| Other Numbers: | AUANP oai:openresearch-repository.anu.edu.au:1885/56213 1089-5639 1291781664 |
| المصدر المساهم: | AUSTRALIAN NAT UNIV - PRINT REPOSITORY From OAIster®, provided by the OCLC Cooperative. |
| رقم الانضمام: | edsoai.on1291781664 |
| قاعدة البيانات: | OAIster |
| الوصف غير متاح. |