Ab initio prediction of vibrational states of the HeCuF helium-containing complex

[Display omitted] ► An ab initio global potential energy surface for HeCuF was developed. ► Low-lying vibrational levels were calculated with three-dimensional quantum methods. ► Isotope effects were examined for 4HeCuF and 3HeCuF. A global three-dimensional potential energy surface for the HeCuF sy...

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Published inChemical physics letters Vol. 539-540; pp. 15 - 18
Main Authors Tanaka, Tomokazu, Takayanagi, Toshiyuki, Taketsugu, Tetsuya, Ono, Yuriko
Format Journal Article
LanguageEnglish
Published Elsevier B.V 29.06.2012
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Summary:[Display omitted] ► An ab initio global potential energy surface for HeCuF was developed. ► Low-lying vibrational levels were calculated with three-dimensional quantum methods. ► Isotope effects were examined for 4HeCuF and 3HeCuF. A global three-dimensional potential energy surface for the HeCuF system, which has a relatively large helium binding energy of ca. 6.2kcal/mol, has been developed using the high-level ab initio CCSD(T) electronic structure method with scalar relativistic effects taken into account. Using the developed potential energy surface, vibrational states of 4HeCuF and 3HeCuF have been calculated quantum mechanically. Spectroscopic detection of these helium-containing complexes has been discussed.
ISSN:0009-2614
1873-4448
DOI:10.1016/j.cplett.2012.05.019