𝔖 Bobbio Scriptorium
✦   LIBER   ✦

AB initio hartree-fock and CI calculations on the bonding and stability of [H3CO]+ formed from [HCO]+ and H2

✍ Scribed by Ragnar Johansen; Edvin Wisløff Nilssen


Publisher
Elsevier Science
Year
1978
Tongue
English
Weight
416 KB
Volume
49
Category
Article
ISSN
0022-2860

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


Ab initio coupled Hartree-Fock calculati
✍ J.A. Tossell; Paolo Lazzeretti 📂 Article 📅 1986 🏛 Elsevier Science 🌐 English ⚖ 431 KB

Ab initio coupled Hartree-Fock perturbation theory (CHFPT) using large, flexible bases of gaugeless Gaussian orbitals is used to calculate the %i chemical shielding tensors, o,,, of SiH4, Si2H6, SiZH4 and Hr.Si0.'Si2H4 is deshielded with respect to SiH, by an average of 134 ppm and the range of prin

Ab initio CI calculations on the ionized
✍ Geoffrey E. Quelch; Ian H. Hillier 📂 Article 📅 1988 🏛 Elsevier Science 🌐 English ⚖ 394 KB

The ionized states of [CO~(~~-C~H,)~(CO)~] and [Co,($-C,H,),(NO),] are investigated by a CI method which allows for electron reorganization, positive hole localization, and includes part of the correlation energy. Qualitative bonding schemes and the photoelectron spectra are discussed in terms of th

On the possibility of improving the inte
✍ Gunnar Karlström 📂 Article 📅 1981 🏛 John Wiley and Sons 🌐 English ⚖ 323 KB

## Abstract A modified integral package for evaluation of two‐electron integrals over Gaussian basis functions is described. Modifications are implemented in the MOLECULE program system and are especially suited for the study of large molecules and molecular complexes.