✦ LIBER ✦

Ab initio molecular orbital calculations of the internal rotation of styrene with electron correlation using the polarized 6-31G* basis set

✍ Scribed by Tsuzuki, Seiji.; Tanabe, Kazutoshi.; Osawa, Eiji.

Book ID: 121273450
Publisher: American Chemical Society
Year: 1990
Tongue: English
Weight: 661 KB
Volume: 94
Category: Article
ISSN: 0022-3654
DOI: 10.1021/j100379a008

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Ab initio molecular orbital calculations

Ab initio molecular orbital calculations of the internal rotational potential of biphenyl using polarized basis sets with electron correlation correction

✍ Tsuzuki, Seiji; Tanabe, Kazutoshi 📂 Article 📅 1991 🏛 American Chemical Society 🌐 English ⚖ 787 KB

Ab initio molecular orbital calculations

Ab initio molecular orbital calculations on furanose sugars: a study with the 6–31G basis set

✍ Eugenia C. Garrett; Anthony S. Serianni 📂 Article 📅 1990 🏛 Elsevier Science 🌐 English ⚖ 531 KB

Ab initio molecular orbital calculations were performed on 2-deoxy-beta-D-glycero-tetrofuranose (1) using the 6-31G\* basis set to evaluate the effect of ring conformation on the molecular parameters (bond lengths, angles, and torsions). Geometric optimizations were conducted on the planar and ten e

Basis set effects on the intermolecular

Basis set effects on the intermolecular interaction of the H2-H2 system obtained using ab initio molecular orbital calculations with the Møller-Plesset perturbation correction

✍ Sciji Tsuzuki; Tadafumi Uchimaru; Kazutoshi Tanabe 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 719 KB

Determination of the molecular structure

Determination of the molecular structure and the internal rotation potential of dichlorophenylphosphine using gas electron diffraction and relaxation constraints from ab initio calculations

✍ Vladimir P. Novikov; Svein Samdal; Lev V. Vilkov 📂 Article 📅 1997 🏛 Elsevier Science 🌐 English ⚖ 733 KB

A nonparametric determination of the int

A nonparametric determination of the internal rotation potential and the molecular geometry of o-chloroanisole using gas electron diffraction and data from spectroscopy and ab initio calculations

✍ Mikhail V. Popik; Vladimir P. Novikov; Lev V. Vilkov; Svein Samdal; Maxim A. Taf 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 592 KB