PAIR POTENTIALS AND POLARIZABILITIES FOR LIF AND KF

被引：19

作者：

BOUNDS, DG

机构：

来源：

CHEMICAL PHYSICS | 1979年 / 42卷 / 03期

关键词：

D O I：

10.1016/0301-0104(79)80090-7

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Ab initio SCF MO calculations have been performed on LiF over the range 2 to 20 bohr and on KF in the range 2.5 to 20 bohr. The results are close to the Hartree-Fock limit of accuracy. Values of the energy, dipole moment, and polarizability components are reported. The ionic dissociation energies agree well with experiment. dμ/dR values at the potential minima are consistent with other estimates. The polarizability curves are compared with those of LiCl and KCl. © 1979.

引用

收藏

页码：405 / 411

页数：7

相关论文

共 30 条

[1] VIBRATIONAL-STATE LIFETIME OF LI-6F [J].

BEDDING, DR ;

MORAN, TI .

PHYSICAL REVIEW A, 1974, 9 (06) :2324-2330

[2] PAIR POLARIZABILITIES OF LI+-LI+ AND CL--CL- [J].

BOUNDS, DG ;

HINCHLIFFE, A .

CHEMICAL PHYSICS LETTERS, 1978, 56 (02) :303-306

[3] POLARIZABILITY OF LICL AS A FUNCTION OF BOND DISTANCE [J].

BOUNDS, DG ;

CLARKE, JHR ;

HINCHLIFFE, A .

CHEMICAL PHYSICS LETTERS, 1977, 45 (02) :367-369

[4] POLARIZABILITY OF KCL [J].

BOUNDS, DG ;

HINCHLIFFE, A .

CHEMICAL PHYSICS LETTERS, 1978, 54 (02) :289-291

[5]

BOUNDS DG, UNPUBLISHED

[6]

BOUNDS DG, 1977, THESIS U MANCHESTER

[7] PERTURBATION-THEORY AND IONIC MODELS FOR ALKALI-HALIDE SYSTEMS .1. DIATOMICS [J].

BRUMER, P ;

KARPLUS, M .

JOURNAL OF CHEMICAL PHYSICS, 1973, 58 (09) :3903-3918

[8] ELECTRIC DIPOLE POLARIZABILITY OF ATOMS BY HARTREE-FOCK METHOD .3. ISOELECTRONIC 10-ELECTRON SERIES [J].

COHEN, HD .

JOURNAL OF CHEMICAL PHYSICS, 1966, 45 (01) :10-&

[9] ELECTRIC DIPOLE POLARIZABILITY OF ATOMS BY HARTREE-FOCK METHOD .I. THEORY FOR CLOSED-SHELL SYSTEMS [J].

COHEN, HD ;

ROOTHAAN, CC .

JOURNAL OF CHEMICAL PHYSICS, 1965, 43 (10) :S034-+

[10] CALCULATION OF HELIUM PAIR POLARIZABILITY INCLUDING CORRELATION EFFECTS [J].

DACRE, PD .

MOLECULAR PHYSICS, 1978, 36 (02) :541-551