MRD‐CI calculations of proton affinity within the ab initio method for approximation of the frozen molecular fragment
- 1 October 1990
- journal article
- research article
- Published by Wiley in Journal of Computational Chemistry
- Vol. 11 (9) , 1076-1079
- https://doi.org/10.1002/jcc.540110910
Abstract
The method of approximation of the frozen molecular fragment (FMF) we derived has been applied to calculations of proton affinities. Results are in good agreement with experimental data and extended basis set calculations.Keywords
This publication has 18 references indexed in Scilit:
- An ab initio method for approximation of the frozen molecular fragmentJournal of Computational Chemistry, 1990
- Ab Intitio MRD-CI calculations on protonated cyclic ethers. I. Protonation pathways involve multipotential surfaces (protonation of oxetane). II. Differences from SCF in dominant configurations upon opening non-protonated oxirane rings (epoxides)International Journal of Quantum Chemistry, 1987
- Theoretical thermochemistry. 2. Ionization energies and proton affinities of AHn species (A = C to F and Si to Cl); heats of formation of their cationsThe Journal of Physical Chemistry, 1987
- Theoretical thermochemistry. 1. Heats of formation of neutral AHn molecules (A = Li to Cl)The Journal of Physical Chemistry, 1985
- Proton affinity of water. A scale of gas-phase basicities including ethylene and water from ion cyclotron resonance proton transfer equilibrium measurementsThe Journal of Physical Chemistry, 1983
- Molecular orbital study of some protonated basesThe Journal of Physical Chemistry, 1982
- Near-molecular Hartree-Fock wavefunctions for CH3O−, CH3OH, and CH3OH2+The Journal of Chemical Physics, 1973
- Ab initio molecular orbital calculations of the ground and excited states of the permanganate and chromate ionsProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1970
- Construction of Some Molecular Orbitals to Be Approximately Invariant for Changes from One Molecule to AnotherReviews of Modern Physics, 1960
- New Developments in Molecular Orbital TheoryReviews of Modern Physics, 1951