Orbital electron densities of ethane: Comparison of electron momentum spectroscopy measurements with near Hartree–Fock limit and density functional theory calculations

Density Functional ◽

Electron Densities ◽

Functional Theory ◽

Electron Momentum ◽

Hartree Fock ◽

Electron Momentum Spectroscopy ◽

Orbital Electron

Valence orbital electron momentum distributions for dimethylsulfide: comparison of EMS measurements with near Hartree–Fock limit and density functional theory calculations

Journal of Electron Spectroscopy and Related Phenomena ◽

10.1016/s0368-2048(02)00034-8 ◽

2002 ◽

Vol 123 (2-3) ◽

pp. 377-388 ◽

Cited By ~ 9

Author(s):

Y. Zheng ◽

J. Rolke ◽

G. Cooper ◽

C.E. Brion

Keyword(s):

Density Functional ◽

Valence Orbital ◽

Functional Theory ◽

Electron Momentum ◽

Hartree Fock ◽

Momentum Distributions ◽

Orbital Electron

Glycine Valence Orbital Electron Densities: Comparison of Electron Momentum Spectroscopy Experiments with Hartree−Fock and Density Functional Theories

Journal of the American Chemical Society ◽

10.1021/ja9613015 ◽

1996 ◽

Vol 118 (43) ◽

pp. 10533-10544 ◽

Cited By ~ 59

Author(s):

John J. Neville ◽

Y. Zheng ◽

C. E. Brion

Keyword(s):

Density Functional ◽

Valence Orbital ◽

Electron Densities ◽

Electron Momentum ◽

Hartree Fock ◽

Electron Momentum Spectroscopy ◽

Orbital Electron

Electron densities for the outer valence orbitals of pyridine: comparison of EMS measurements with near Hartree–Fock limit and density functional theory calculations

Chemical Physics ◽

10.1016/s0301-0104(01)00401-3 ◽

2001 ◽

Vol 270 (2) ◽

pp. 263-276 ◽

Cited By ~ 10

Author(s):

S. Tixier ◽

W.A. Shapley ◽

Y. Zheng ◽

D.P. Chong ◽

C.E. Brion ◽

...

Keyword(s):

Density Functional ◽

Electron Densities ◽

Functional Theory ◽

Hartree Fock ◽

Outer Valence

Valence electron momentum distributions of ethylene; comparison of EMS measurements with near Hartree-Fock limit, configuration interaction and density functional theory calculations

Chemical Physics ◽

10.1016/0301-0104(95)00061-r ◽

1995 ◽

Vol 196 (1-2) ◽

pp. 13-35 ◽

Cited By ~ 43

Author(s):

B.P. Hollebone ◽

J.J. Neville ◽

Y. Zheng ◽

C.E. Brion ◽

Y. Wang ◽

...

Keyword(s):

Configuration Interaction ◽

Density Functional ◽

Valence Electron ◽

Functional Theory ◽

Electron Momentum ◽

Hartree Fock ◽

Momentum Distributions

Effect of Hartree–Fock pseudopotentials on local density functional theory calculations

Physical Chemistry Chemical Physics ◽

10.1039/c8cp00990b ◽

2018 ◽

Vol 20 (27) ◽

pp. 18844-18849 ◽

Cited By ~ 3

Author(s):

Hengxin Tan ◽

Yuanchang Li ◽

S. B. Zhang ◽

Wenhui Duan

Keyword(s):

Band Gap ◽

Density Functional ◽

Local Density ◽

Optimal Choice ◽

Functional Theory ◽

Hartree Fock ◽

Local Density Functional Theory ◽

Local Density Functional

Optimal choice of the element-specific pseudopotential improves the band gap.

Vibrational Assignments, First-Order Hyperpolarizability and Molecular Structure of 5-(2-Chlorphenyl)-7-nitro-2,3-dihydro-1,4-benzodiazepine-2-one by Hartree-Fock and Density Functional Theory Calculations

Asian Journal of Chemistry ◽

10.14233/ajchem.2013.14622 ◽

2013 ◽

Vol 25 (12) ◽

pp. 6771-6776 ◽

Cited By ~ 1

Author(s):

M. Prasath ◽

S. Muthu

Keyword(s):

Molecular Structure ◽

Density Functional ◽

Functional Theory ◽

Vibrational Assignments ◽

First Order ◽

Hartree Fock

An electronic structure study of acetone by electron momentum spectroscopy: a comparison with SCF, MRSD-CI and density functional theory

Chemical Physics ◽

10.1016/0301-0104(94)00225-8 ◽

1994 ◽

Vol 188 (2-3) ◽

pp. 109-129 ◽

Cited By ~ 43

Author(s):

Y. Zheng ◽

J.J. Neville ◽

C.E. Brion ◽

Y. Wang ◽

E.R. Davidson

Keyword(s):

Electronic Structure ◽

Density Functional ◽

Structure Study ◽

Functional Theory ◽

Electron Momentum ◽

Electron Momentum Spectroscopy

A geometrical correction for the inter- and intra-molecular basis set superposition error in Hartree-Fock and density functional theory calculations for large systems

The Journal of Chemical Physics ◽

10.1063/1.3700154 ◽

2012 ◽

Vol 136 (15) ◽

pp. 154101 ◽

Cited By ~ 292

Author(s):

Holger Kruse ◽

Stefan Grimme

Keyword(s):

Molecular Basis ◽

Density Functional ◽

Basis Set ◽

Functional Theory ◽

Basis Set Superposition Error ◽

Hartree Fock ◽

Large Systems

Molecular Structure and IR Vibrational Analysis of 3-Acetamidophenol Using Hartree-Fock and Density Functional Theory Calculations

Asian Journal of Chemistry ◽

10.14233/ajchem.2015.17851 ◽

2015 ◽

Vol 27 (5) ◽

pp. 1759-1767

Author(s):

Kani Arici

Keyword(s):

Molecular Structure ◽

Density Functional ◽

Vibrational Analysis ◽

Functional Theory ◽

Hartree Fock

The molecular structure and vibrational spectra of 3-acetyl-4-[N-(2′-aminopyridinyl)-3-amino]-3-buten-2-one by Hartree-Fock and density functional theory calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2006.10.008 ◽

2007 ◽

Vol 67 (5) ◽

pp. 1201-1205 ◽

Cited By ~ 1

Author(s):

H. Feki ◽

N. Fourati ◽

Y. Abid ◽

C. Minot

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Density Functional ◽

Functional Theory ◽

Hartree Fock