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The Acetylene-Ammonia Dimer as a Prototypical C�HN Hydrogen-Bonded System: An Assessment of Theoretical Procedures

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Date

2000

Authors

Hartmann, Michael
Radom, Leo

Journal Title

Journal ISSN

Volume Title

Publisher

American Chemical Society

Abstract

The effect of a variety of theoretical methods (HF, B3-LYP, MP2, QCISD, and CCSD(T)) and basis sets (from 6-31G(d) to 6-311+G(3df,2p)) on the calculated geometry and dimerization energy of the acetylene-ammonia dimer HCCH⋯NH3 is examined. The dimer has

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Citation

URI

http://hdl.handle.net/1885/88904

Collections

ANU Research Publications

Source

Journal of Physical Chemistry A

Type

Journal article

Book Title

Entity type

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DOI

Restricted until

2037-12-31

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