水素結合に関する研究. I

(FHF)^-分子に於ける電子状態

抄録

LCAO molecular orbitals for the ground state of (FHF)^- have been calculated using Roothaun's LCAO selfconsistent field method. The interactions of all electrons have been explicitly considered and no extra-geometrical empirical data have been used.
A large number of integrals over atomic orbitals have been evaluated. All the large integrals were calculated exactly, the smaller ones (including some of three-centre energy integrals) approximated.
In the bifluoride ion (FHF)^-, charge density displaces towards both fluorine atoms compared with that in the molecule FH and this is an essential part in the formulation of hydrogen bond.