TY - JOUR
AU - Germer, Henry
AB - A theoretical model is presented by which the effects of a solvent on a molecular system are incorporated into the Hartree-Fock SCF molecular orbital formalism prior to the solution of the quantum mechanical problem. The proposed model assumes that the polar nature of the solvent can be characterized by a single parameter. The effects of aprotic solvents on certain molecular parameters of N,N-dimethylformamide and N-nitrosodimethylamine have been studied, using a semiempirical Mulliken type MO method incorporating the proposed solvent interaction model. These molecular parameters include the hindered rotation barrier, net charges at the atomic center, and the initial n→π* transition.
TI - Solvent interaction within the Hartree-Fock SCF molecular orbital formalism
JF - Theoretical Chemistry Accounts
DO - 10.1007/BF00551365
DA - 2004-10-14
UR - https://www.deepdyve.com/lp/springer-journals/solvent-interaction-within-the-hartree-fock-scf-molecular-orbital-0tLE1dOGiK
SP - 145
EP - 155
VL - 34
IS - 2
DP - DeepDyve
ER -