Electric properties of formaldehyde, thioformaldehyde, urea, formamide, and thioformamide—Post-HF and DFT study
- 11 May 2007
- journal article
- website
- Published by Wiley in International Journal of Quantum Chemistry
- Vol. 107 (11), 2133-2152
- https://doi.org/10.1002/qua.21399
Abstract
No abstract availableKeywords
This publication has 70 references indexed in Scilit:
- Geometry, dipole moment, polarizability and first hyperpolarizability of polymethineimine: An assessment of electron correlation contributionsThe Journal of Chemical Physics, 2004
- Failure of density-functional theory and time-dependent density-functional theory for large extended π systemsThe Journal of Chemical Physics, 2002
- Assessment of Conventional Density Functional Schemes for Computing the Dipole Moment and (Hyper)polarizabilities of Push−Pull π-Conjugated SystemsThe Journal of Physical Chemistry A, 2000
- Molecular calculations of excitation energies and (hyper)polarizabilities with a statistical average of orbital model exchange-correlation potentialsThe Journal of Chemical Physics, 2000
- Bond length alternation effects on the static electronic polarizability and second hyperpolarizability of polyacetylene chainsInternational Journal of Quantum Chemistry, 1999
- Assessment of conventional density functional schemes for computing the polarizabilities and hyperpolarizabilities of conjugated oligomers: An ab initio investigation of polyacetylene chainsThe Journal of Chemical Physics, 1998
- Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: Characterization and correction of the time-dependent local density approximation ionization thresholdThe Journal of Chemical Physics, 1998
- Benchmark ab initio calculations of formaldehyde, H2COJournal of Molecular Structure: THEOCHEM, 1997
- Molecular polarisabilities - a comparison of density functional theory with standard ab initio methodsChemical Physics Letters, 1995
- Density Functional Methods in ChemistryPublished by Springer Science and Business Media LLC ,1991