ISSN:
0192-8651
Keywords:
gas phase structures
;
conformational properties
;
gas electron diffraction
;
theoretical calculations
;
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Computer Science
Notes:
Theoretical calculations in combination with experimental gas phase structure research can be performed in two ways. The first is to support and improve experimental analyses by including additional data from theoretical calculations. This is to the advantage of the experiment. The second way is a comparison of geometric structures and conformational properties obtained with different theoretical methods with the experimental result. This comparison indicates which theoretical method or methods are suitable for a specific compound. This approach is to the advantage of the theory. © 1998 John Wiley & Sons, Inc. J Comput Chem 19: 123-128, 1998
Additional Material:
2 Ill.
Type of Medium:
Electronic Resource
