Ground-state dipole polarizability of lithium hydride. Accurate SCF and CAS SCF calculations
✍ Scribed by Gunnar Karlström; Björn O. Roos; Andrzej J. Sadlej
- Publisher
- Elsevier Science
- Year
- 1982
- Tongue
- English
- Weight
- 626 KB
- Volume
- 86
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
Using Hartree-Fock SCF wavefunctions all independent components of ah ebctric polarinability and hyperpohuizability tensors up to the fourth rank have been calculated for the ground state of the hydrogen molecule. Our values for the isotropic components of the c1,7, C and B tensors are 5.13 e2 a$ Ei
The numeri~l procedure or McCullough is used in calculaGtns or Harrrtzz-Fock nnd hlC SCF waveruntxions for ground spate of N2\_ The la~cr are derived using the complete set of 1s spin and symmc~ry adapted configurnlions in the space or MOs lhnt arise from 7p ntomic orbilals. An incrust in disuxialio
Complete active space MC SCF and restricted first-order CI calculations of low-lying states of Si, ('A,, 3Br, 'Br, 3B,, 'Bi, 3A2, 'A,) and potential energy surfaces of the 'A, and 3Br states are calculated. MRSDCI calculations are carried out for the 'A, and 'A\ (D3k) states. The ground state of Si,
Ab I~ILIO SCF and CI calculallons for tie 'A zg and 3EB states of the rron(Il)porphyrm both predw a 3Azs ground state The calculated electron denaty lsmbuuon around Lhe Iron atom and tie deformation densrty maps are reported smce they represent an rmportant reference wlh regard 10 Ihe decernunauon o