Effect of Spin Contamination on the Prediction of Barrier Heights by Coupled-Cluster Theory: F + H2 → HF + H Reaction

International Journal of Quantum Chemistry

Volumn 77, Issue 1, 2000, Pages 281-290

  Li, Xiangzhu ^a   Paldus, Josef ^a,b  

^a UNIVERSITY OF WATERLOO   (Canada)

^b MAX PLANCK INSTITUT FÜR ASTROPHYSIK   (Germany)

Author keywords

Barrier heights; Coupled cluster methods; Exothermicity; Quasidegeneracy effects; Spin contamination

Indexed keywords

EID: 0000540937     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1097-461X(2000)77:1<281::AID-QUA25>3.0.CO;2-D     Document Type: Article

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