Effective Group Potentials. 1. Method
- 9 December 2000
- journal article
- research article
- Published by American Chemical Society (ACS) in The Journal of Physical Chemistry A
- Vol. 105 (1) , 198-205
- https://doi.org/10.1021/jp002500k
Abstract
No abstract availableKeywords
This publication has 35 references indexed in Scilit:
- Theoretical study of the electronic structure of the low-lying states of the Li2H moleculeCanadian Journal of Physics, 1996
- Transphosphorylation catalyzed by ribonuclease A: computational study using ab initio effective fragment potentialsJournal of the American Chemical Society, 1995
- 1994 Polanyi Award Lecture Concept of active electrons in chemistryCanadian Journal of Chemistry, 1995
- A non-local representation of the effective potential due to a molecular fragmentTheoretical Chemistry Accounts, 1993
- Theoretical calculations on niobium and tantalum trihydride complexes. Relations with the problem of quantum mechanical exchange couplingJournal of the American Chemical Society, 1991
- A representation of the exchange operator useful for large moleculesTheoretical Chemistry Accounts, 1991
- The exact multicenter multipolar part of a molecular charge distribution and its simplified representationsThe Journal of Chemical Physics, 1988
- The 2s + 2s reactions at transition metals. 1. The reactions of deuterium with dichlorohydrotitanium(1+) ion (Cl2TiH+), titanium hydrogen dichloride (Cl2TiH), and scandium hydrogen dichloride (Cl2ScH)Journal of the American Chemical Society, 1984
- A nonempirical effective Hamiltonian technique for polymers: Application to polyacetylene and polydiacetyleneThe Journal of Chemical Physics, 1981
- A new general methodology for deriving effective Hamiltonians for atoms and molecules. Application to the transferability of atomic potentials in the hydrocarbon seriesThe Journal of Chemical Physics, 1980