TY - JOUR
T1 - Beyond the born-oppenheimer approximation
AU - Kinghorn, D. B.
AU - Adamowicz, L.
N1 - Funding Information:
*This work was supported by the National Science Foundation with grant CHE-9300497
PY - 1999
Y1 - 1999
N2 - In this review we discuss how one can approach atomic and molecular quantum-mechanical calculations without assuming the clamp-nuclei approximation. Although such calculations are very rare for chemically interesting systems, the progress in conceptual formulation of the theory in this area and, more importantly, in development of necessary computational tool has progressed to the point where non-Born-Oppenheimer it will completely undermine, traditional approaches to the problems of molecular spectroscopy which are based on the concept of the Potential Energy Surface (PES). It may also provide new insight in such important concepts of chemistry as Chemical Bonding and Molecular Structure, which have been the central points in the works of L. Pauling [1].
AB - In this review we discuss how one can approach atomic and molecular quantum-mechanical calculations without assuming the clamp-nuclei approximation. Although such calculations are very rare for chemically interesting systems, the progress in conceptual formulation of the theory in this area and, more importantly, in development of necessary computational tool has progressed to the point where non-Born-Oppenheimer it will completely undermine, traditional approaches to the problems of molecular spectroscopy which are based on the concept of the Potential Energy Surface (PES). It may also provide new insight in such important concepts of chemistry as Chemical Bonding and Molecular Structure, which have been the central points in the works of L. Pauling [1].
UR - http://www.scopus.com/inward/record.url?scp=77956697233&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=77956697233&partnerID=8YFLogxK
U2 - 10.1016/S1380-7323(99)80004-1
DO - 10.1016/S1380-7323(99)80004-1
M3 - Article
AN - SCOPUS:77956697233
SN - 1380-7323
VL - 6
SP - 21
EP - 46
JO - Theoretical and Computational Chemistry
JF - Theoretical and Computational Chemistry
IS - C
ER -