Simple and Surprisingly Accurate Approach to the Chemical Bond Obtained<? format?> from Dimensional Scaling

AA Svidzinsky, MO Scully, DR Herschbach - Physical review letters, 2005 - APS
We present a new dimensional scaling transformation of the Schrödinger equation for the
two electron bond. This yields, for the first time, a good description of the bond via D scaling …

Lewis electronic structures as the large-dimension limit for H2+ and H2 molecules

DD Frantz, DR Herschbach - Chemical physics, 1988 - Elsevier
In the large-dimension limit, a scaling transformation reduces electronic structure to a
classical form in which the wavefunctions shrink to delta functions. The fixed geometrical …

Linear scaling and the 1, 2-contracted Schrödinger equation

DA Mazziotti - The Journal of Chemical Physics, 2001 - pubs.aip.org
A contracted Schrödinger equation 1, 2-CSE is derived for the class of Hamiltonians without
explicit interactions including those from Hartree–Fock and density functional theories. With …

The two electron molecular bond revisited: from Bohr orbits to two-center orbitals

G Chen, SA Chin, Y Dou, KT Kapale, M Kim… - Advances in Atomic …, 2005 - Elsevier
Niels Bohr originally applied his approach to quantum mechanics to the H atom with great
success. He then went on to show in 1913 how the same “planetary-orbit” model can predict …

Dimensional scaling and renormalization

DR Herschbach - International journal of quantum chemistry, 1996 - Wiley Online Library
Chief features of dimensional scaling methods are exemplified by briefly reviewing
prototypical applications and recent developments. The pseudoclassical large‐D limit …

Dimensional scaling for hydrogen molecule (1+) without the Born-Oppenheimer approximation

CA Traynor, DZ Goodson - The Journal of Physical Chemistry, 1993 - ACS Publications
The standard dimensional continuation of the Schrddinger equation, in which the kinetic
energy is generalized to arbitrary D, while the potential energy is left unchanged, leads to …

Range separation combined with the Overhauser model: Application to the H2 molecule along the dissociation curve

P Gori‐Giorgi, A Savin - International Journal of Quantum …, 2009 - Wiley Online Library
The combination of density‐functional theory with other approaches to the many‐electron
problem through the separation of the electron–electron interaction into a short‐range and a …

Accurately solving the electronic Schrödinger equation of atoms and molecules by extrapolating to the basis set limit. I. The helium dimer

RJ Gdanitz - The Journal of Chemical Physics, 2000 - pubs.aip.org
A new formula, EL− E∝(L+ 3/4)− 3, to extrapolate energies, EL (that arise when the basis
set is truncated at a finite angular momentum quantum number, L) to the limit, E, is derived …

Basis-set extrapolation of the correlation energy

AJC Varandas - The Journal of Chemical Physics, 2000 - pubs.aip.org
The calculation of bond energies and barrier heights from first principles has long been a
major goal of quantum chemistry. Two approximations are, however, introduced in solving …

Large-Dimension Limit Yields Generic Reduced Potential Curves for H2+, H2, HHe+, and He22+

S Kais, TC Germann… - The Journal of Physical …, 1994 - ACS Publications
Many-body problems involving nonseparable interactions of strongly correlated particles are
abundant in chemical physics and notoriously daunting. Among promising unconventional …