✦ LIBER ✦

Dipole moment surfaces and spectroscopic calculations

✍ Scribed by Brian T. Sutcliffe

Publisher: John Wiley and Sons
Year: 1999
Tongue: English
Weight: 223 KB
Volume: 74
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1999)74:6<681::aid-qua9>3.0.co;2-6

No coin nor oath required. For personal study only.

✦ Synopsis

Modern nonempirical calculations of the rotation᎐vibration spectra of small molecules often use a dipole moment surface computed from a clamped nuclei electronic structure calculation to determine the transition intensities. In this article, an attempt is made to analyze what exactly is involved in such an enterprise.

📜 SIMILAR VOLUMES

Spectroscopic Intensity and Dipole Momen

Spectroscopic Intensity and Dipole Moment Study on Malononitriles

✍ L. van Haverbeke; M. A. Herman 📂 Article 📅 2010 🏛 Wiley (John Wiley & Sons) ⚖ 336 KB

## Abstract The Infrared and Raman intensities of the 2250 cm^−1^ band in malononitrile and some of its derivatives has been determined. The dipole moments of these compounds have been measured in benzene solutions. The results are compared mutually and are discussed in terms of the inductive and

Polarization induced surface dipole mome

Polarization induced surface dipole moments

✍ E Zaremba 📂 Article 📅 1976 🏛 Elsevier Science 🌐 English ⚖ 199 KB

The potential energy and dipole moment s

The potential energy and dipole moment surfaces of HOBr

✍ Paolo Palmieri; Cristina Puzzarini; Riccardo Tarroni 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 405 KB

A theoretical study of the spectroscopy of HOBr and its deuterated isotopomer is presented. Highly accurate ab initio potential energy and dipole moment surfaces have been determined at the multireference configuration interaction level of theory, with large triple-~" quality basis sets. From the an

Calculations of force constants and dipo

Calculations of force constants and dipole moment derivatives in silane

✍ W.E. Palke 📂 Article 📅 1971 🏛 Elsevier Science 🌐 English ⚖ 338 KB

The dipole moment derivatives of nitrosy

The dipole moment derivatives of nitrosyl cyanide— theoretical calculations and analysis

✍ Mozart N. Ramos; B.B. Neto 📂 Article 📅 1986 🏛 Elsevier Science 🌐 English ⚖ 471 KB

Face specificity of surface-induced dipo

Face specificity of surface-induced dipole moments

✍ F. Depasse; J.M. Vigoureux 📂 Article 📅 1986 🏛 Elsevier Science 🌐 English ⚖ 342 KB

Induced dipole moments are analyzed using a semi-empirical method in order to take into account the face specificity of the substrate. We consider dielectric and metallic surfaces. A simplified model for the metal leads to results in good agreement with experiment.