Perturbed infrared spectrum and vibrational contribution to electric properties of CO<inf>2</inf>: An ab initio SCF study

José Luis Andrés, Juan Bertrán, Miquel Duran, Josep Martí

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20 Citations (Scopus)

Abstract

A finite-field method together with analytical computation of field-dependent energy derivatives has been used to compute the vibrational and nuclear relaxation contributions to static electrical properties of carbon dioxide. Comparisons with earlier theoretical results and with experiment are presented, along with an experimental procedure to determine these contributions. These contributions to the static molecular properties are obtained from the infrared spectroscopic modifications (line shifts and changes in line intensities) induced by a uniform electric field. © 1994 American Chemical Society.
Original languageEnglish
Pages (from-to)2803-2808
JournalJournal of Physical Chemistry
Volume98
Issue number11
DOIs
Publication statusPublished - 1 Jan 1994

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