๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

Structural studies using molecular orbital theory

โœ Scribed by John A. Pople

Publisher
Wiley (John Wiley & Sons)
Year
2010
Weight
602 KB
Volume
85
Category
Article
ISSN
0037-9646

No coin nor oath required. For personal study only.

๐Ÿ“œ SIMILAR VOLUMES

Generalized molecular orbital theory
Generalized molecular orbital theory
โœ Michael B. Hall ๐Ÿ“‚ Article ๐Ÿ“… 1979 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 428 KB

Iunited multi-confiiuratxon sdf-conszstent field (SiC SW) theory is presented, m \\*h& aJ.l the hx&iy occupred orbnats are associated uith ore Fork-like operator. rrhde the we&& occupied ones zre nssofiated \%ith .I second fock-i&e operrttor. Results for H-, and J&8 are presented ss successful tests

Use of contour integral method in molecu
Use of contour integral method in molecular orbital theory
โœ Jan Linderberg ๐Ÿ“‚ Article ๐Ÿ“… 1970 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 214 KB

Caulsan's contour integration method has been implemented in matrix form. It is found to be effective for the calculation of the charge and bond order matrix and total energies. Orbital energies may alsobc dctcrmincd.

Generalized perturbational molecular orb
Generalized perturbational molecular orbital (PMO) theory
โœ Dong-Kyun Seo; Garegin Papoian; Roald Hoffmann ๐Ÿ“‚ Article ๐Ÿ“… 2000 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 230 KB

The useful perturbation expressions for wave functions and energies ## ลฝ . that are needed in perturbational molecular orbital PMO theory are rederived and generalized in two aspects: First, degenerate systems now can be treated in a systematic manner, as in the case of nondegenerate systems. Seco