original ) (raw )Gaussian-type-orbital basis sets for the calculation of continuum properties in molecules: The differential photoionization cross section of molecular nitrogen
Roberto Moccia
Physical Review A, 1998
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Gaussian type orbital basis sets for the calculation of continuum properties in molecules: The photoionization cross section of H2
Ivo Cacelli
The Journal of Chemical Physics, 1993
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A photoelectron spectroscopy study of the valence shell photoionization dynamics of acetylene
L. Karlsson
Journal of Electron Spectroscopy and Related Phenomena, 1998
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An evaluation of exchange-correlation functionals for the calculations of the ionization energies for atoms and molecules
Maximiliano Segala
Journal of Electron Spectroscopy and Related Phenomena, 2009
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An efficient basis set representation for calculating electrons in molecules
Keith Lawler
Molecular Physics, 2016
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Molecular-orbital decomposition of the ionization continuum for a diatomic molecule by angle- and energy-resolved photoelectron spectroscopy. I. Formalism
Richard Zare
The Journal of Chemical Physics, 1996
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Improved virtual orbital multireference Mo̸ller–Plesset study of the ground and excited electronic states of protonated acetylene, C[sub 2]H[sub 3][sup +]
Karl Freed
The Journal of Chemical Physics, 2008
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VL Development of Model Core Potentials and Post Hartree-Fock Calculations to Atoms and Molecules
Luis Seijo
J. Chem. Phys, 2000
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Neutral atoms and ion energies, accurate ionization potential, and electron affinities by polynomial generator coordinate Hartree–Fock method
Ricardo Celeste
TURKISH JOURNAL OF CHEMISTRY
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State selected and oriented molecules: rotationally-resolved photoelectron spectroscopy and dichroism in ionization of symmetric tops
Minakshi Sen
Zeitschrift f�r Physik D Atoms, Molecules and Clusters, 1997
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Relativistic Gaussian basis sets obtained with a polynomial version of the generator coordinate Dirac-Fock method: Ionization energies of some closed-shell atomic systems
Nelson Henrique Morgon
International Journal of Quantum Chemistry, 2005
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Quantum-Chemical Calculations Using Gaussian-Type Orbital and Gaussian-Type Geminal Basis Sets
Trygve Helgaker
2007
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Vibrational modes in excited Rydberg states of acetone: A computational study
Aparna Shastri
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The ground and ionized states of azulene: A combined study of the vibrational energy levels by photoionization, configuration interaction, and density functional calculations
monica de simone
The Journal of Chemical Physics, 2022
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The excited states of azulene: A study of the vibrational energy levels for the lower ππ*-valence states by configuration interaction and density functional calculations, and theoretical studies of the Rydberg states
monica de simone
The Journal of Chemical Physics
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The Application of Some Hartree-Fock Model Calculation to the Analysis of Atomic and Free-Ion Optical Spectra
Tom Hayhurst
1980
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Molecular calculations of excitation energies and (hyper)polarizabilities with a statistical average of orbital model exchange-correlation potentials
Evert Baerends
The Journal of Chemical Physics, 2000
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Quantum-Chemical Calculations with Gaussian-Type Orbital and Geminal Basis Sets
Trygve Helgaker
2007
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Momentum distributions and ionization potentials for the valence orbitals of benzene
E. Weigold
Chemical Physics, 1981
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Ionisation potential theorem in the presence of the electric field: Assessment of range-separated functional in the reproduction of orbital and excitation energies
Abhijit Boruah
The Journal of chemical physics, 2016
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Simulation of photoelectron and electronic spectra of small molecules
John Dyke
Journal of Electron …, 2000
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Variationally stable calculations for molecular systems: Polarizabilities and two-photon ionization cross section for the hydrogen molecule
Mauro Masili
Journal of Chemical Physics, 2004
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Hybrid Gaussian–B-spline basis for the electronic continuum: Photoionization of atomic hydrogen
Carlos Marante
Physical Review A, 2014
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Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions
Per-Åke Malmqvist , Kristine Pierloot
Theoretica Chimica Acta, 1990
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Franck–Condon analysis of photoelectron and electronic spectra of small molecules
John Dyke
Journal of Electron Spectroscopy and Related Phenomena, 1998
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Limited Expansion Gaussian Lobe Orbitals in Ab Initio Studies of Atoms and Molecules
Erik Grimmelmann
The Journal of Chemical Physics, 1971
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Density-functional-theory calculations of the total energies, ionization potentials, and optical response properties with the van Leeuwen–Baerends potential
Manoj Harbola
Physical Review A, 1999
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Exchange-Correlation Functional Comparison of Electronic Energies in Atoms Using a Grid Basis
William Parker
Journal of Applied Mathematics and Physics
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Differential photoionization cross section calculations for H2S using the random phase approximation with L2 basis functions
Roberto Moccia
Chemical Physics, 1994
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Theoretical studies of photoexcitation and ionization in H2O
Thomas Rescigno
The Journal of Chemical Physics
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Electronic states of organic molecules. 3. Photoelectron spectra of cycloalkenes and methylenecycloalkanes
Kenneth Wiberg
Journal of the American Chemical Society, 1976
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Validity of the static-exchange approximation for inner-shell photoionization of polyatomic molecules
Cynthia S Trevisan
Physical Review A, 2020
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PEAD — for the calculation of photoelectron angular distributions of linear molecules
Jonathan Tennyson
Computer Physics Communications, 1987
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A basis set study for the calculation of electronic excitations using Monte Carlo configuration interaction
Michael Nolan
The Journal of Chemical Physics, 2001
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