Pure through-bond state in organic molecules for analysis of the relationship between intramolecular interactions and total energy

International Journal of Quantum Chemistry

Volumn 92, Issue 4, 2003, Pages 355-366

  Orimoto, Yuuichi ^a   Aoki, Yuriko ^a,b  

^a HIROSHIMA UNIVERSITY   (Japan)

^b JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

Author keywords

Electron correlation; Ethane rotational barrier; Hyperconjugation; Pauli exchange repulsion; Through space bond interaction

Indexed keywords

ELECTRON ENERGY LEVELS; ELECTRONIC STRUCTURE; ETHANE; HYDROGEN BONDS; RELAXATION PROCESSES;

ELECTRON CORRELATION; ETHANE ROTATIONAL BARRIER; HYPERCONJUGATION; PAULI EXCHANGE REPULSION; THROUGH SPACE BOND INTERACTION;

MOLECULAR DYNAMICS;

EID: 0037445956     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.10523     Document Type: Article

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