Ab‐Initio‐ und semiempirische LCAO‐MO‐Berechnungen mit Berücksichtigung der Elektronenkorrelation zum Energieprofil der H‐Verschiebung im Ethylkation
- 1 January 1977
- journal article
- research article
- Published by Wiley in Zeitschrift für Chemie
- Vol. 17 (2) , 67-68
- https://doi.org/10.1002/zfch.19770170214
Abstract
No abstract availableThis publication has 10 references indexed in Scilit:
- A CI study of the classical and nonclassical structures of the vinyl cation and their optimum path for rearrangementThe Journal of Chemical Physics, 1976
- Eine theoretische Berechnung der Unterschiede in Null‐punktsschwingungsenergie sowie freier Enthalpie zwischen klassischem und nichtklassischem Äthylkation auf quantenchemischer GrundlageZeitschrift für Chemie, 1976
- Classical and nonclassical structures of the vinyl cation. An accurate computational determination of their relative stabilities and optimum rearrangement pathJournal of the American Chemical Society, 1976
- Quantenchemische modellierung der potentialhyperfläche des äthylkations im bereich der klassischen und nichtklassischen strukturenTetrahedron, 1976
- Ground states of molecules. XXV. MINDO/3. Improved version of the MINDO semiempirical SCF-MO methodJournal of the American Chemical Society, 1975
- PNO–CI (pair natural orbital configuration interaction) and CEPA–PNO (coupled electron pair approximation with pair natural orbitals) calculations of molecular systems. I. Outline of the method for closed-shell statesThe Journal of Chemical Physics, 1975
- Theoretical foundations of purely semiempirical quantum chemistryThe Journal of Chemical Physics, 1974
- Have the ions C2H+3 and C2H+5 classical or non-classical structure?Chemical Physics Letters, 1973
- PNO–CI Studies of electron correlation effects. I. Configuration expansion by means of nonorthogonal orbitals, and application to the ground state and ionized states of methaneThe Journal of Chemical Physics, 1973
- Molecular orbital theory of simple carbonium ionsChemical Physics Letters, 1972