Six-dimensional potential energy surface and rovibrational energies of the HCCN radical in the ground electronic state

The Journal of Physical Chemistry. a
Mirjana MladenovićCristina Puzzarini

Abstract

We report large-scale quantum mechanical calculations for the HCCN radical in its ground electronic state. A six-dimensional potential energy surface based on MR-ACPF/cc-pVQZ ab initio energy points is developed and adjusted to reproduce experimental findings for and nu1 of HCCN. Rovibrational energy levels of HCCN and DCCN are computed for total rotational angular momentum J = 0-4 by making use of combined (functional + point wise) coordinate representations together with contraction schemes resulting from several diagonalization/truncation steps. The classical barrier to linearity is determined to be 287 cm(-1). Spectroscopic parameters are calculated for low lying states and compared with available experimental data. Energy patterns attributed to the nu4 bending mode and to the quasilinear nu5 bending mode are identified. It has been also found that nu2 and nu3 + (nu4(1),nu5(1))(0,0) are coupled in HCCN, while the mixing between nu3 and (2nu4(0), 2nu5(0))(0,0) is seen in DCCN.

References

Nov 30, 1999·Journal of Molecular Spectroscopy·J x HanR F Curl
May 7, 2002·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Mirjana Mladenović

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Citations

May 3, 2013·The Journal of Chemical Physics·Masakazu NakajimaYasuki Endo
Jan 10, 2012·The Journal of Chemical Physics·Natalia InostrozaTimothy J Lee
Dec 17, 2014·The Journal of Chemical Physics·Mirjana Mladenović
Apr 6, 2013·The Journal of Physical Chemistry. a·Mirjana Mladenović
Apr 25, 2009·The Journal of Chemical Physics·Mirjana MladenovićMarius Lewerenz
Nov 28, 2019·Physical Chemistry Chemical Physics : PCCP·Boyi Z AbbottHenry F Schaefer
Sep 25, 2017·The Journal of Chemical Physics·Mirjana Mladenović
Jul 21, 2012·Journal of Computational Chemistry·Marie L LauryAngela K Wilson

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