✦ LIBER ✦

Study of orbital transformation in configuration interaction calculations of hyperfine coupling in nitrogen and the CH molecule

✍ Scribed by B. Engels; S. D. Peyerimhoff

Publisher: Springer
Year: 1989
Tongue: English
Weight: 1003 KB
Volume: 13
Category: Article
ISSN: 1434-6060
DOI: 10.1007/bf01398900

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Problems in the theoretical structure of

Problems in the theoretical structure of organometallic molecules: generalized molecular orbital, configuration interaction calculations on ferrocene

✍ Trenton E. Taylor; Michael B. Hall 📂 Article 📅 1985 🏛 Elsevier Science 🌐 English ⚖ 417 KB

An AB initio molecular orbital study of

An AB initio molecular orbital study of the NF2 and N2F4 molecules, and ESR hyperfine coupling constants in NF2

✍ A. Hinchliffe; J.C. Cobb 📂 Article 📅 1974 🏛 Elsevier Science 🌐 English ⚖ 329 KB

A nonempirical study of the interaction

A nonempirical study of the interaction of nitrogen atoms in the ground and excited states with the hydrogen molecule

✍ N. N. Murav'eva; V. I. Baranovskii; A. I. Panin 📂 Article 📅 1981 🏛 SP MAIK Nauka/Interperiodica 🌐 English ⚖ 311 KB

A note on the importance of d orbitals i

A note on the importance of d orbitals in the calculation of effective interactions and the excitation spectra of atoms and molecules

✍ Sharon Cherng; Paul Westhaus 📂 Article 📅 1977 🏛 John Wiley and Sons 🌐 English ⚖ 622 KB

## Abstract The focal point of our discussion is the examination of truncated basis sets used in obtaining an accurate first principles clculation of the effective valence shell Hamiltonian by the canonical transformation‐cluster expansion approasch. Subsequent diagonalization of this effecitve val

Ligand ENDOR studies of Cu(II)-doped l-a

Ligand ENDOR studies of Cu(II)-doped l-alanine single crystals. The nuclear quadrupole coupling tensor and the hyperfine coupling tensor in ligand molecules

✍ Charles A McDowell; Akira Naito 📂 Article 📅 1981 🏛 Elsevier Science ⚖ 953 KB

Configuration interaction calculation of

Configuration interaction calculation of the potential curves for the C3 molecule in its ground and lowest-lying Πu states

✍ J. Perić-Radić; J. Römelt; S.D. Peyerimhoff; R.J. Buenker 📂 Article 📅 1977 🏛 Elsevier Science 🌐 English ⚖ 648 KB

## Lehruuhl firr 77worctische Chcrruc, Gcsurntizoc~~sciru( Wppertal. D-5600 rVuppertaI-Elhcrfef~. tiermany KcLcivctl 24 hlsy 1977 Ab initio SCF dntl CI calculations arc reported for the C3 molcculc using a basis set of doublc-rcta plus polanzation quality. Potcntinl curvc5 arc obt.Grcd for tlrc cy