TY - JOUR
T1 - Bond contraction and spectral blue-shift in hydrogen-bonded dimers. An atom-based molecular mechanics analysis
AU - Dinur, Uri
N1 - Funding Information:
This work wass upportedin part by the BasicR e-searchF oundationa dministerebdy the IsraelA cad-emyo f Sciencesa nd HumanitiesT. he authorw ould like to thankD r. T.A. Halgrenf rom MerckS harpa nd Dohme ResearchL aboratoriesf or helpful discussions.
PY - 1992/5/8
Y1 - 1992/5/8
N2 - HX bonds are often elongated upon forming a hydrogen-bonded complex. Concomitantly, the HX stretching frequency undergoes a red-shift. Ab initio calculations for several dimers of HF suggest that an opposite behavior may sometimes arise for the proton acceptor, namely, the bond that is adjacent to the hydrogen bond may contract, with a concomitant blue-shift. Ab initio calculations of the forces in the various systems and an atom-based molecular mechanics analysis of these forces indicate that part of the effect stems from charge flux.
AB - HX bonds are often elongated upon forming a hydrogen-bonded complex. Concomitantly, the HX stretching frequency undergoes a red-shift. Ab initio calculations for several dimers of HF suggest that an opposite behavior may sometimes arise for the proton acceptor, namely, the bond that is adjacent to the hydrogen bond may contract, with a concomitant blue-shift. Ab initio calculations of the forces in the various systems and an atom-based molecular mechanics analysis of these forces indicate that part of the effect stems from charge flux.
UR - http://www.scopus.com/inward/record.url?scp=0001747710&partnerID=8YFLogxK
U2 - 10.1016/0009-2614(92)85490-2
DO - 10.1016/0009-2614(92)85490-2
M3 - Article
AN - SCOPUS:0001747710
SN - 0009-2614
VL - 192
SP - 399
EP - 406
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 4
ER -