Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions
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- Type
- article
- Published
- 1992-05-01
- Cited by
- 12,777
- References
- 48
- OpenAlex
- https://openalex.org/W1993077801
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:58930601
Keywords
Affinities, Chemistry, Wave function, Fluorine, Electron affinity (data page)
References
- First-order wavefunctions, orbital correlation energies, and electron affinities of first-row atoms
- Handbook of atomic data
- Electron affinities of alkaline-earth and actinide elements calculated with the local-spin-density-functional theory.
- Application of generalized exchange local-spin-density-functional theory: Electronegativity, hardness, ionization potential, and electron affinity.
- Theoretical characterization of negative ions. Calculation of the electron affinities of carbon, oxygen, and fluorine
- An efficient implementation of the full-CI method using an (n–2)-electron projection space
- Laser photodetachment measurement of the electron affinity of atomic oxygen.
- The multiconfigurational spin tensor electron propagator method (MCSTEP): Electron affinities of Li, Na, and K
- The periodicity of electron affinity
- Binding energies and structure of transition metal negative ions
- Accurate numerical orbital MBPT/CC study of the electron affinity of fluorine and the dissociation energy of hydrogen fluoride
- Size consistency in the dilute helium gas electronic structure
- The electron affinity of oxygen: A systematic configuration interaction approach
- Evaluation of relativistic and radiative corrections to the energy of two-electron atomic states
- Electron affinities for rare gases and some actinides from local-spin-density-functional theory.
- Convergence of an improved CIPSI algorithm
- A progress report on the status of the COLUMBUS MRCI program system
- Iterative perturbation calculations of ground and excited state energies from multiconfigurational zeroth‐order wavefunctions
- Approximating full configuration interaction with selected configuration interaction and perturbation theory
- Individualized configuration selection in CI calculations with subsequent energy extrapolation
Cited by
- On Hartree–Fock Dipole Polarizabilities of Molecules, Ions, and Defects in Dunning's Basis Sets
- On the nature of the Møller-Plesset critical point.
- A procedure for computing accurate ab initio quartic force fields: Application to HO2+ and H2O.
- High-level ab initio studies of the electronic excited states of the hydroxyl radical and water-hydroxyl complex.
- Characteristic of structures and pi-hydrogen bond of dimers C2H4-nFn-HF (n=0,1,2).
- First principles determination of the bound levels of HeLi-.
- Benchmark calculations of the complete configuration-interaction limit of Born-Oppenheimer diagonal corrections to the saddle points of isotopomers of the H + H2 reaction.
- Basis set convergence studies of Hartree-Fock calculations of molecular properties within the resolution of the identity approximation.
- Distributed memory parallel implementation of energies and gradients for second-order Møller-Plesset perturbation theory with the resolution-of-the-identity approximation.
- Structural criteria for the design of anion receptors: the interaction of halides with electron-deficient arenes.
- Ab initio ground and excited state potential energy surfaces for NO-Kr complex and dynamics of Kr solids with NO impurity.
- Studies of intersystem crossing dynamics in acetylene.
- Pair potential for helium from symmetry-adapted perturbation theory calculations and from supermolecular data.
- Coupled-cluster methods with perturbative inclusion of explicitly correlated terms: a preliminary investigation.
- Accurate calculations of intermolecular interaction energies using explicitly correlated wave functions.
- Potential energy surface and quantum dynamics study of rovibrational states for HO(3) (X (2)A'').
- Rovibrational structure of the Xe-CO complex based on a new three-dimensional ab initio potential.
- Are isomers of the vinyl cyanide ion missing links for interstellar pyrimidine formation?
- Low-lying absorption and emission spectra of pyrene, 1,6-dithiapyrene, and tetrathiafulvalene: A comparison between ab initio and time-dependent density functional methods.
- Trajectory surface-hopping study of methane photodissociation dynamics.
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