AB initio studies of chemical equilibria. Application of many-body rayleigh-schrödinger perturbation theory up to third order to the proton affinity of water

Explicit formulas over orbitals are given for the correlation energy in triplet electronic states of atoms and molecules. The formulas were obtained by means of the diagrammatic many-body Rayleigh-Schrodinger perturbation theory through third order assuming a single determinant restricted Roothaan-Hartree-Fock wave function. A numerical example is presented for the NH molecule.

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Erratum: Ab initio potentials for (H2S)2, including studies of effects from third‐order many‐body perturbation theory and three‐body nonadditivity [J. Chem. Phys. 92, 3605 (1990)]

The Journal of Chemical Physics ◽

10.1063/1.458610 ◽

1990 ◽

Vol 92 (10) ◽

pp. 6338-6338

Author(s):

David E. Woon ◽

Donald R. Beck

Keyword(s):

Perturbation Theory ◽

Ab Initio ◽

Chem Phys ◽

Many Body ◽

Third Order ◽

Many Body Perturbation Theory ◽

Ab Initio Potentials ◽

Three Body

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Analysis of ab initio effective valence shell Hamiltonian calculations using third order quasidegenerate many‐body perturbation theory

The Journal of Chemical Physics ◽

10.1063/1.442619 ◽

1981 ◽

Vol 75 (9) ◽

pp. 4507-4524 ◽

Cited By ~ 92

Author(s):

Maurice G. Sheppard ◽

Karl F. Freed

Keyword(s):

Perturbation Theory ◽

Ab Initio ◽

Valence Shell ◽

Many Body ◽

Third Order ◽

Many Body Perturbation Theory ◽

Effective Valence

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Ab initio calculations on the equilibrium constant of the reaction NH2- + H2 ⇌ NH3 + H- by the SCF and many-body Rayleigh-Schrӧdinger perturbation theory

Collection of Czechoslovak Chemical Communications ◽

10.1135/cccc19781965 ◽

1978 ◽

Vol 43 (8) ◽

pp. 1965-1973 ◽

Cited By ~ 6

Author(s):

Petr Čársky ◽

Rudolf Zahradník ◽

Miroslav Urban ◽

Vladimír Kellӧ

Keyword(s):

Perturbation Theory ◽

Ab Initio Calculations ◽

Ab Initio ◽

Equilibrium Constant ◽

Many Body

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Ab Initio Many-Body Perturbation Theory Calculations of the Electronic and Optical Properties of Cyclometalated Ir(III) Complexes

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.9b00763 ◽

2019 ◽

Vol 16 (2) ◽

pp. 1188-1199 ◽

Cited By ~ 3

Author(s):

Marco Cazzaniga ◽

Fausto Cargnoni ◽

Marta Penconi ◽

Alberto Bossi ◽

Davide Ceresoli

Keyword(s):

Optical Properties ◽

Perturbation Theory ◽

Ab Initio ◽

Many Body ◽

Electronic And Optical Properties ◽

Many Body Perturbation Theory

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Ab initio molecular dynamics of liquid water using embedded-fragment second-order many-body perturbation theory towards its accurate property prediction

Scientific Reports ◽

10.1038/srep14358 ◽

2015 ◽

Vol 5 (1) ◽

Cited By ~ 60

Author(s):

Soohaeng Yoo Willow ◽

Michael A. Salim ◽

Kwang S. Kim ◽

So Hirata

Keyword(s):

Molecular Dynamics ◽

Perturbation Theory ◽

Ab Initio ◽

Liquid Water ◽

Second Order ◽

Ab Initio Molecular Dynamics ◽

Many Body ◽

Property Prediction ◽

Many Body Perturbation Theory

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Third-order many-body perturbation theory in the Moller-Plesset partitioning applied to an infinite alternating hydrogen chain

Journal of Physics C Solid State Physics ◽

10.1088/0022-3719/18/32/012 ◽

1985 ◽

Vol 18 (32) ◽

pp. 6011-6022 ◽

Cited By ~ 62

Author(s):

C -M Liegener

Keyword(s):

Perturbation Theory ◽

Many Body ◽

Third Order ◽

Many Body Perturbation Theory ◽

Moller Plesset

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Brillouin-Wigner Perturbation Theory as a Possible more Effective Alternative to Many-Body Rayleigh-Schrodinger Perturbation Theory and Coupled Cluster Theory

Collection of Czechoslovak Chemical Communications ◽

10.1135/cccc19951419 ◽

1995 ◽

Vol 60 (9) ◽

pp. 1419-1428 ◽

Cited By ~ 30

Author(s):

Petr Čársky ◽

Vojtěch Hrouda ◽

Vladimír Sychrovský ◽

Ivan Hubač ◽

Peter Babinec ◽

...

Keyword(s):

Perturbation Theory ◽

Computational Methods ◽

Effective Alternative ◽

Coupled Cluster ◽

View Point ◽

Many Body ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

Schrödinger Perturbation

Brillouin-Wigner perturbation theory is revisited using the Lippmann-Schwinger equation and applied to the H2O molecule. The results obtained are examined from the view-point of the development of practical computational methods.

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