𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Ab initio ‘CLOPPA’ decomposition of the static molecular polarizability tensor

✍ Scribed by GIRIBET, By CLAUDIA G.; DOLORES DEMARCO, MA.; RUIZ DE AZUA, MARTIN C.; CONTRERAS, RUBEN H.


Book ID
126584069
Publisher
Taylor and Francis Group
Year
1997
Tongue
English
Weight
189 KB
Volume
91
Category
Article
ISSN
0026-8976

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


Ab initio molecular orbital calculations
✍ Takushi Sugino; Nobuaki Kambe; Noboru Sonoda; Toru Sakaguchi; Koji Ohta 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 454 KB

The static polarizabilities, or, of various xanthone analogues (1-19) were estimated by ab initio molecular orbital calculations using the coupled perturbed Hartree-Fock (CPHF) method. The influence of basis sets on the calculated values was examined in detail and the reliability of the ECP approach

Ab initio study of the static dipole pol
✍ Alan Hinchliffe; Humberto J. Soscun Machado 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 401 KB

An ab initio treatment of the molecular geometry and static dipole polarizability for naphthalene in its electronic ground state is reported, using the coupled perturbative Hartree-Fock method. It is shown that the 6-31 +G and the 6-311 +G basis sets both give polarizability values that are in excel

The ab initio dipole moment and static p
✍ Jacek Koput 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 397 KB

The dipole moment, static polarizability and hyperpolarizabilities of hydrogen peroxide, H202, have been determined in large-scale ab initio calculations using the coupled cluster method, CCSD(T). The dependence of the calculated properties on the torsional HOOH angle is discussed. At the CCSD(T)/au