Ab initio vibrational analysis of 3,3-dimethyl-1-buteneстатья
Информация о цитировании статьи получена из
Web of Science,
Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
Местоположение издательства:Road Town, United Kingdom
Первая страница:1271
Последняя страница:1276
Аннотация:The geometry of 3,3-dimethyl-1-butene was completely optimized by ab initio calculations at the HF/6-31G** and HF/6-31G** levels. The quantum-mechanical force fields were calculated for the optimized geometries. Scale factors were determined to correct the HF/6-31G**//HF/6-31G** and HF/6-31G**//HF/6-31G* quantum-mechanical force fields. The assignments of some experimental vibrational bands of 3,3-dimethyl-1-butene were revised.