𝔖 Bobbio Scriptorium
✦   LIBER   ✦

AB initio linear response calculations of the dipole polarizability of the acetylene molecule

✍ Scribed by Michal Jaszuński; Antonio Rizzo; Danny L. Yeager


Book ID
107733102
Publisher
Elsevier Science
Year
1988
Tongue
English
Weight
447 KB
Volume
149
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


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

AB initio SCF and CI calculations of lin
✍ Wolf Ekkehard Kammer 📂 Article 📅 1970 🏛 Elsevier Science 🌐 English ⚖ 429 KB

Ab initio SCF MO and CI calculations on acetylene in linear and bent conformations are reported. It is found that acetylene possesses stable truns-and c&-isomers for most of its low-lying electronicatly excited states.. The calculated transition energies are discussed in relation to the observed opt

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