Molecular constants of aluminum monohalides: Caveats for computations of simple inorganic molecules

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13 Citations (Scopus)

Abstract

Quantum chemical calculations have become an everyday tool in chemistry. There are commercial program packages and downloadable basis sets for most needs. However, many chemists rarely go beyond the routine use of these programs, rarely, if ever, checking the original references for basis sets. In this letter, we point out some of the pitfalls of such an approach. Structural parameters of the aluminum-monohalides, AlF, AlCl, AlBr, and AlI, have been calculated using the Gaussian 03 program package and different basis set combinations.

Original languageEnglish
Pages (from-to)6-8
Number of pages3
JournalJournal of Physical Chemistry A
Volume111
Issue number1
DOIs
Publication statusPublished - Jan 11 2007

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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