✦ LIBER ✦

The ab initio dipole moment and static polarizabilities of hydrogen peroxide

✍ Scribed by Jacek Koput

Publisher: Elsevier Science
Year: 1996
Tongue: English
Weight: 397 KB
Volume: 257
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(96)00499-x

No coin nor oath required. For personal study only.

✦ Synopsis

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)/aug-cc-pVTZ level of theory, the leading terms in the expansion of the dipole moment and mean polarizability in terms of the torsional angle are found to be 1.2062 and 15.04 au, respectively, in good agreement with experiment. The transition dipole moments between various torsional energy levels are calculated and compared with recent experimental data.

📜 SIMILAR VOLUMES

Ab initio study of the static dipole pol

Ab initio study of the static dipole polarizability of naphthalene

✍ 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

Average dipole polarizabilities from the

Average dipole polarizabilities from the unsold approximation and ab initio data

✍ Maurice G. Sylvain; I.G. Csizmadia 📂 Article 📅 1987 🏛 Elsevier Science 🌐 English ⚖ 604 KB

An approximate static dipole pdlarizability equation is developed on the basis of the Unsold approximation, and is cast in closed shell LCAO MO SCF formalism. A brief study is made of the use of Koopmans' theorem as a means of obtaining an average ionization energy, necessary in the polarizability e

Ab initio study of the structure and dip

Ab initio study of the structure and dipole moment of azulene

✍ S. Grimme 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 682 KB

The two structures of azulene with Clv and C, symmetry, their energy difference and their dipole moments have been investigated via ab initio quantum mechanics. Self-consistent-field (SCF) theory was used in conjunction with various basis sets up to TZP+f quality. The SCF method fails to predict the

Ab initio molecular orbital calculations

Ab initio molecular orbital calculations of the static polarizabilities of xanthone analogues

✍ 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 vibrational transition dipole

Ab initio vibrational transition dipole moments and intensities of formaldehyde

✍ Hsiuchin C. Hsieh; Walter C. Ermler 📂 Article 📅 1988 🏛 John Wiley and Sons 🌐 English ⚖ 1021 KB

Vibrational transition dipole moments and absorption band intensities for the ground state of formaldehyde, including the deuterated isotopic forms, are calculated. The analysis is based on ab initio SCF and CI potential energy and dipole moment surfaces. The formalism derives from second-order pert

Ab initio determination of the electric

Ab initio determination of the electric multipole moments and static (hyper)polarizability of HCCX, X = F, Cl, Br, and I

✍ George Maroulis 📂 Article 📅 2003 🏛 John Wiley and Sons 🌐 English ⚖ 190 KB 👁 1 views

We report electric multipole moments and (hyper)polarizabilities for the haloethynes HCCX, X = F, Cl, Br, and I. The molecular properties have been obtained from finite-field self-consistent field, Møller-Plesset perturbation theory and coupled cluster calculations with large, carefully optimized ba