# The energy as a functional of the charge density and the charge-density susceptibility: A simple, exact, nonlocal expression for the electronic energy of a molecule

## Related Articles

- Critical Bonding in Positive Homonuclear Diatomic Molecular Ions. Hogreve, H. // Few-Body Systems;Jan2004, Vol. 34 Issue 1/3, p143
Bonding in homonuclear diatoms with positive excess charge is considered. Focusing mainly onto two-electron systems, we analyze the explanation of barrier formation by avoided crossings of potential energy curves, and replace it by a description yielding a universal scenario for transitions from...

- An adaptive potential energy surface generation method using curvilinear valence coordinates. Richter, F.; Carbonniere, P.; Dargelos, A.; Pouchan, C. // Journal of Chemical Physics;6/14/2012, Vol. 136 Issue 22, p224105
An automatic Born-Oppenheimer potential energy surface (PES) generation method AGAPES is presented designed for the calculation of vibrational spectra of large rigid and semi-rigid polyatomic molecules within the mid-infrared energy range. An adaptive approach guided by information from...

- Symmetry-invariant reaction-path potentials. Ischtwan, Josef; Collins, Michael A. // Journal of Chemical Physics;6/1/1991, Vol. 94 Issue 11, p7084
A general method is presented for constructing a molecular potential-energy surface, based on a reaction path, which is invariant to operations of the complete nuclear permutation inversion group. The method is illustrated with a number of examples, including an approximate potential for NH+3+D2...

- On the intersection of two potential energy surfaces of the same symmetry. Systematic characterization using a Lagrange multiplier constrained procedure. Manaa, M. Riad; Yarkony, David R. // Journal of Chemical Physics;10/1/1993, Vol. 99 Issue 7, p5251
Two nonrelativistic Bornâ€“Oppenheimer potential energy surfaces of the same space-spin symmetry may intersect on a surface of dimension N-2, where N is the number of internal nuclear degrees of freedom. Characterization of this entire surface can be quite costly. An algorithm, employing...

- Temperature Dependence of the Polarizability of Sodium Clusters: An all-electron Density Functional Study. Calaminici, Patrizia; Köster, Andreas M.; Martinez, Gabriel U. Gamboa // AIP Conference Proceedings;11/29/2007, Vol. 963 Issue 1, p207
In this contribution we report first-principle all-electron density functional theory (DFT) calculations on small sodium clusters with less than 10 atoms employing the linear combination of Gaussian type orbital DFT program deMon2k. Born-Oppenheimer molecular dynamics (BOMD) simulations over...

- First-principles computational studies of the torsional potential energy surface of the sec-butyl radical. Chen, Ya Kun; Wang, Yan Alexander // Canadian Journal of Chemistry;Dec2011, Vol. 89 Issue 12, p1469
First-principles calculations were carried out to investigate the torsional potential energy surface (PES) of the sec-butyl radical. All the wave function methods employed predict a cis-like stable conformation with a dihedral angle of about 47Â° in addition to the trans-like global minimum...

- Direct calculation of anharmonic vibrational states of polyatomic molecules using potential energy surfaces calculated from density functional theory. Wright, Nicholas J.; Gerber, R. Benny // Journal of Chemical Physics;2/8/2000, Vol. 112 Issue 6
Potential energy surface points computed from variants of density functional theory (DFT) are used to calculate directly the anharmonic vibrational frequencies of H[sub 2]O, Cl[sup -]H[sub 2]O, and (H[sub 2]O)[sub 2]. The method is an adaptation to DFT of a recent algorithm for direct...

- Ab initio calculation of the rotational--vibrational energy levels of H[sup +][sub 3] and its... Polyansky, Oleg L.; Tennyson, Jonathan // Journal of Chemical Physics;3/15/1999, Vol. 110 Issue 11, p5056
Studies the surfaces fitted to the Born-Oppenheimer potential energy, electronic relativistic correction and adiabatic correction data. Nonadiabatic corrections to the Born-Oppenheimer approximation; Extra term in the nuclear motion Hamiltonian for triatomics; Spectroscopic data from calculations.

- Does N[sup -][sub 2] exist? A coupled-cluster study. Gutsev, Gennady L.; Rozyczko, Piotr B. // Journal of Chemical Physics;3/15/1999, Vol. 110 Issue 11, p5137
Calculates potential energy curves of the ground-state N[sub 2] molecule and its doublet N[sub 2][sup -] anion at the coupled-cluster level with single and double excitations and with noniterative triples. Decaying of the anion to its neutral parent; Existence of the anion within the...