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(5)
Charge Density
hartree fock
Perturbation Theory
First Order
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Note on an Approximation Treatment for ManyElectron Systems
Note on an Approximation Treatment for ManyElectron Systems,10.1103/PhysRev.46.618,Physical Review,Chr. Møller,M. S. Plesset
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Note on an Approximation Treatment for ManyElectron Systems
(
Citations: 969
)
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Chr. Møller
,
M. S. Plesset
A
perturbation theory
is developed for treating a system of n electrons in which the HartreeFock solution appears as the zeroorder approximation. It is shown by this development that the
first order
correction for the energy and the
charge density
of the system is zero. The expression for the secondorder correction for the energy greatly simplifies because of the special property of the zeroorder solution. It is pointed out that the development of the higher approximation involves only calculations based on a definite onebody problem.
Journal:
Physical Review  PHYS REV X
, vol. 46, no. 7, pp. 618622, 1934
DOI:
10.1103/PhysRev.46.618
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Citation Context
(55)
...Because of this convergence and to keep the model consistent with the TraPPE model, we use the secondorder MP2 method [
21
,
22
] with Pople's basis set 631G(dp) to obtain the parameter for the internal potential function...
Frank Römer
,
et al.
A force field for naproxen
...B3LYP/6311++G(2d,p) and MP2/6311++G (2d,p) [
44
] single point energies are calculated for each reoptimized structure...
Thomas W. Chung
,
et al.
ElectronCapture and Transfer Dissociation of Peptides Tagged with Tun...
...entropy of the ligand in going from a rather flexible structure in the free state to a rigid conformation in the complex [
37
], and the release of some solvent molecules after desolvation of cation and ligand may also contribute to the positive entropy values [38]...
G. H. Rounaghi
,
et al.
Study of Complex Formation of Dibenzo18Crown6 with Ce 3+ , Y 3+ , and...
...For a correct and consistent treatment of physisorption interaction, it is necessary to use highlevel wavefunctionbased postHartreeFock methods like the MøllerPlesset perturbation theory [
11
] or the coupledcluster (CC) method [12]...
Stefan Böttcher
,
et al.
Graphene on ferromagnetic surfaces and its functionalization with wate...
...Our first potential, MP2
_{f}
, used pointcharge, LennardJones, harmonic bond and harmonic angle expressions to fit
ab initio
MP2 [
83
] forces calculated using the augccpVDZ basis set [
57
]...
Feng Wang
,
et al.
Approaching postHartree–Fock quality potential energy surfaces with s...
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Citations
(969)
Styrene and ethylbenzene absorption in ionic liquids: comparing DFT affinity calculations with experimental data
H. K. Ervasti
,
M. C. Kroon
,
T. J. H. Vlugt
,
C. J. Peters
Journal:
Molecular Simulation  MOL SIMULAT
, vol. aheadofp, no. aheadofp, pp. 115, 2012
A force field for naproxen
Frank Römer
,
Thomas Kraska
Journal:
Molecular Simulation  MOL SIMULAT
, vol. 38, no. 2, pp. 152160, 2012
The molecular basis of working mechanism of natural polyphenolic antioxidants
(
Citations: 12
)
Monica Leopoldini
,
Nino Russo
,
Marirosa Toscano
Journal:
Food Chemistry  FOOD CHEM
, vol. 125, no. 2, pp. 288306, 2011
ElectronCapture and Transfer Dissociation of Peptides Tagged with Tunable FixedCharge Groups: Structures and Dissociation Energetics
(
Citations: 1
)
Thomas W. Chung
,
Christopher L. Moss
,
Magdalena Zimnicka
,
Richard S. Johnson
,
Robert L. Moritz
,
František Tureček
Journal:
Journal of The American Society for Mass Spectrometry  J AMER SOC MASS SPECTROM
, vol. 22, no. 1, pp. 1330, 2011
Secondorder statespecific multireference Møller Plesset perturbation theory: Application to energy surfaces of diimide, ethylene, butadiene, and cyclobutadiene
(
Citations: 1
)
Uttam Sinha Mahapatra
,
Sudip Chattopadhyay
,
Rajat K. Chaudhuri
Journal:
Journal of Computational Chemistry  JCC
, vol. 32, no. 2, pp. 325337, 2011