Calibration-quality adiabatic potential energy surfaces for H3(+) and its isotopologues

The Journal of Chemical Physics
Michele PavanelloAttila G Császár

Abstract

Calibration-quality ab initio adiabatic potential energy surfaces (PES) have been determined for all isotopologues of the molecular ion H(3)(+). The underlying Born-Oppenheimer electronic structure computations used optimized explicitly correlated shifted Gaussian functions. The surfaces include diagonal Born-Oppenheimer corrections computed from the accurate electronic wave functions. A fit to the 41,655 ab initio points is presented which gives a standard deviation better than 0.1 cm(-1) when restricted to the points up to 6000 cm(-1) above the first dissociation asymptote. Nuclear motion calculations utilizing this PES, called GLH3P, and an exact kinetic energy operator given in orthogonal internal coordinates are presented. The ro-vibrational transition frequencies for H(3)(+), H(2)D(+), and HD(2)(+) are compared with high resolution measurements. The most sophisticated and complete procedure employed to compute ro-vibrational energy levels, which makes explicit allowance for the inclusion of non-adiabatic effects, reproduces all the known ro-vibrational levels of the H(3)(+) isotopologues considered to better than 0.2 cm(-1). This represents a significant (order-of-magnitude) improvement compared to previous studies of tra...Continue Reading

References

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Citations

Mar 7, 2013·The Journal of Physical Chemistry. a·Héctor Medel Cobaxin, Alexander Alijah
May 15, 2013·Physical Chemistry Chemical Physics : PCCP·Tibor FurtenbacherAttila G Császár
May 2, 2013·Physical Chemistry Chemical Physics : PCCP·Michaël ReyVladimir G Tyuterev
Nov 7, 2012·The Journal of Chemical Physics·Leonardo G DinizJosé Rachid Mohallem
Aug 3, 2014·The Journal of Chemical Physics·Michaël ReyVladimir G Tyuterev
Jan 3, 2015·The Journal of Chemical Physics·Annemieke PetrignaniLudwik Adamowicz
Oct 27, 2016·The Journal of Chemical Physics·Jonathan Tennyson
Oct 7, 2016·Faraday Discussions·Jonathan TennysonTom Rivlin
Oct 3, 2012·Philosophical Transactions. Series A, Mathematical, Physical, and Engineering Sciences·Ludwik Adamowicz, Michele Pavanello
Oct 3, 2012·Philosophical Transactions. Series A, Mathematical, Physical, and Engineering Sciences·Oleg L PolyanskyAttila G Császár
Aug 6, 2019·Philosophical Transactions. Series A, Mathematical, Physical, and Engineering Sciences·X UrbainJ Loreau
Aug 6, 2019·Philosophical Transactions. Series A, Mathematical, Physical, and Engineering Sciences·Paulo H R AmaralAlexander Alijah
Aug 6, 2019·Philosophical Transactions. Series A, Mathematical, Physical, and Engineering Sciences·Jonathan Tennyson, Steve Miller
Aug 6, 2019·Philosophical Transactions. Series A, Mathematical, Physical, and Engineering Sciences·Laura K McKemmish, Jonathan Tennyson
Dec 18, 2016·The Journal of Chemical Physics·Monika StankeLudwik Adamowicz
Sep 16, 2020·Physical Chemistry Chemical Physics : PCCP·Alfredo AguadoCristina Sanz-Sanz
Jun 10, 2019·The Journal of Chemical Physics·Charles R Markus, Benjamin J McCall
Mar 16, 2013·The Journal of Physical Chemistry. a·Ralph Jaquet, Tucker Carrington
Mar 19, 2013·The Journal of Physical Chemistry. a·D GerlichJ Glosík

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Software Mentioned

Hyperspherical
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