scholarly journals The Zero-point Average Structure of Acetone

1970 ◽  
Vol 43 (4) ◽  
pp. 1049-1053 ◽  
Author(s):  
Takao Iijima
Keyword(s):  
Zero Point ◽  
Average Structure

Calculations on the rZ-Structure of Dimethylsulfoxide

1978 ◽  
Vol 33 (7) ◽  
pp. 842-847 ◽  
Author(s):  
V. Typke
Keyword(s):  
Force Fields ◽  
Zero Point ◽  
Calculation Scheme ◽  
Standard Errors ◽  
Methyl Groups ◽  
Average Structure ◽  
Different Types ◽  
The Asymmetry

On the basis of three different force fields the zero point average structure of dimethylsulfoxide has been calculated. Three different types of calculation were performed. It is found that the different force fields virtually do not affect the resulting parameters while the results from different types of calculation agree within three times the standard errors. The asymmetry of the methyl groups found with the calculation scheme of the rs-structure is also present in the average structure.

A critical comparison of the ab initio geometry and zero-point-average structure of bicyclo(3.1.0)hexane

1987 ◽  
Vol 150 (1-2) ◽  
pp. 121-128 ◽  
Author(s):  
Khamis Siam ◽  
John D. Ewbank ◽  
Lothar Schäfer ◽  
Chris Van Alsenoy
Keyword(s):  
Ab Initio ◽  
Zero Point ◽  
Average Structure ◽  
Critical Comparison
Sign in / Sign up

Export Citation Format

Share Document