English
 
Help Privacy Policy Disclaimer
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT

Released

Journal Article

Ground States of Molecules. XXXI. MINDO/3 Study of CH2, NH2+, and O2

MPS-Authors
There are no MPG-Authors in the publication available
External Resource
No external resources are shared
Fulltext (restricted access)
There are currently no full texts shared for your IP range.
Fulltext (public)
There are no public fulltexts stored in PuRe
Supplementary Material (public)
There is no public supplementary material available
Citation

Dewar, M. J. S., Haddon, R. C., Li, W.-K., Thiel, W., & Weiner, P. K. (1975). Ground States of Molecules. XXXI. MINDO/3 Study of CH2, NH2+, and O2. Journal of the American Chemical Society, 97(16), 4540-4545. doi:10.1021/ja00849a015.


Cite as: https://hdl.handle.net/11858/00-001M-0000-0029-07A1-E
Abstract
MINDO/3 calculations are reported for the three lowest states (S0, S1 ,T1 )of methylene (CH2) and of the nitrenium ion (NH2+) and for the 3Σg, 1Σg+, and 1Δg states of oxygen. The results for CH2 are in better agreement with experiment than those from the most detailed ab initio calculations so far reported. The calculated energies and geometries of all three states of O2 also agree well with experiment, the results again comparing favorably with those of ab initio calculations.