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A new direct ab initio dynamics method for calculating thermal rate constants from density functional theory

โœ Scribed by Truong, Thanh N.; Duncan, Wendell


Book ID
121291081
Publisher
American Institute of Physics
Year
1994
Tongue
English
Weight
852 KB
Volume
101
Category
Article
ISSN
0021-9606

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A new method for calculating the solvation energy of an arbitrary shape solute is presented. In this method, the solvent is treated as a homogeneous dielectric medium with a cavity. The solvation energy is presented in the Hartree-Fock-Roothaan form, which can be incorporated into both molecular orb