Journal article icon

Journal article

The C6H6-(H2O)(2) complex: Theoretical predictions of the structure, energetics, and tunneling dynamics

Abstract:

A detailed theoretical study of the C6H6-(H2O)2 complex is presented. We characterize the structure and energy by means of various potentials and correlated ab initia calculations. The potential surface is extremely flat but the structures obtained with the empirical potentials and ab initia optimizations agree fairly well. Transition states and corresponding reaction paths are calculated for four possible degenerate rearrangements. The splittings for these mechanisms are calculated from quan...

Expand abstract
Publication status:
Published

Actions


Access Document


Publisher copy:
10.1063/1.473180

Authors


More by this author
Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Physical & Theoretical Chem
Role:
Author
Journal:
JOURNAL OF CHEMICAL PHYSICS More from this journal
Volume:
106
Issue:
3
Pages:
849-863
Publication date:
1997-01-15
DOI:
ISSN:
0021-9606
Language:
English
Pubs id:
pubs:52960
UUID:
uuid:1cc1f1c7-1091-436b-a69a-8935323f6cd1
Local pid:
pubs:52960
Source identifiers:
52960
Deposit date:
2013-11-17

Terms of use


Views and Downloads






If you are the owner of this record, you can report an update to it here: Report update to this record

TO TOP