%0 Journal Article %1 stanton:046102 %A Stanton, John F. %D 2013 %I AIP %J The Journal of Chemical Physics %K chemistry quantum unread %N 4 %P 046102 %R 10.1063/1.4816766 %T Note: Is it symmetric or not? %U http://link.aip.org/link/?JCP/139/046102/1 %V 139 %X The reasons by which a molecule might distort from an idealized high symmetry configuration (for example, D3h for the nitrate radical) in a quantum-chemical computation are well-known, but briefly reviewed here in light of considerable recent debate on the BNB molecule. The role of the pseudo-Jahn-Teller effect in such cases is emphasized, as is the ultimate relevance and proper interpretation of the title question in cases where the adiabatic potential energy surface is extremely flat.

@article{stanton:046102, abstract = { The reasons by which a molecule might distort from an idealized high symmetry configuration (for example, D3h for the nitrate radical) in a quantum-chemical computation are well-known, but briefly reviewed here in light of considerable recent debate on the BNB molecule. The role of the pseudo-Jahn-Teller effect in such cases is emphasized, as is the ultimate relevance and proper interpretation of the title question in cases where the adiabatic potential energy surface is extremely flat. }, added-at = {2013-08-04T18:22:36.000+0200}, author = {Stanton, John F.}, biburl = {https://www.bibsonomy.org/bibtex/2a32f616c93fe40ec6ff7127bb60f1328/drmatusek}, doi = {10.1063/1.4816766}, eid = {046102}, interhash = {7da61f4d94b2f3d9a0fd0845eaa3f375}, intrahash = {a32f616c93fe40ec6ff7127bb60f1328}, journal = {The Journal of Chemical Physics}, keywords = {chemistry quantum unread}, month = jul, number = 4, numpages = {3}, pages = 046102, publisher = {AIP}, timestamp = {2013-08-04T18:22:36.000+0200}, title = {Note: Is it symmetric or not?}, url = {http://link.aip.org/link/?JCP/139/046102/1}, volume = 139, year = 2013 }