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

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

来源 :中国科学：化学英文版 | 被引量 : 0次 | 上传用户：chenshengli406

【摘 要】

：

The block correlated coupled cluster (BCCC) method, with the complete active-space self-consistent-field (CASSCF) reference function, has been applied to invest

【作 者】

：

Jun Shen (1)  Tao Fang (1) 

【机 构】

：

1.KeyLaboratoryofMesoscopicChemistryofMinistryofEducation

【出 处】

：

中国科学：化学英文版

【发表日期】

：

2008年12期

【关键词】

：

BLOCK CORRELATED coupled cluster method CARBENE singlet-triplet gap DIRADICALS b 

【基金项目】

：

Supported by the National Natural Science Foundation of China (Grant Nos. 20625309 and 20433020),the National Basic Research Program (Grant No. 2004CB719901),the Ministry of Education of China (Grant

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The 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 (C

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