Singlet-triplet gaps in substituted carbenes predicted from block-correlated coupled cluster method

• 来源期刊: 中国科学B辑（英文版）
• 年，卷（期）: 2008,（12）
• 页码范围: 1197-1202
• 页数: 6页
• 语种: 英文
• DOI: 10.1007/s11426-008-0139-8

摘要

Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, ChinaThe block correlated coupled cluster (BCCC) method, with the complete active-space self-consistent-field (CASSCF) reference function, has been applied to investigating the singlet-triplet gaps in several substituted carbenes including four halocarbenes (CHCl, CF2, CCl2, and CBr2) and two hydroxycar-bones (CHOH and C(OH)2). A comparison of our results with the experimental data and other theoretical estimates shows that the present approach can provide quantitative descriptions for all the studied carbenes. It is demonstrated that the CAS-BCCC method is a promising theoretical tool for calculating the electronic structures of diradicals.