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Volumn 89, Issue 1, 2011, Pages 34-46

Computational study of proper and improper hydrogen bonding in methanol complexes

Author keywords

ab initio; acetonitrile; atoms in molecules; chloromethane; hydrogen bonding; Infrared frequencies and intensities; methanol complexes with water; methanol dimer; red and blue shift

Indexed keywords

AB INITIO; ATOMS IN MOLECULES; CHLOROMETHANE; HYDROGEN BONDING; INFRARED FREQUENCIES; RED AND BLUE SHIFTS;

EID: 79251619002     PISSN: 00084042     EISSN: None     Source Type: Journal    
DOI: 10.1139/V10-155     Document Type: Article
Times cited : (17)

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    • We examined the potential energy surface around this motion and it is basically flat. We are confident that the imaginary frequency is due to round-off error in the calculations.


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