Ro-vibrational spectra of C2H2based on variational nuclear motion calculations

Urru, Andrea; Kozin, Igor N.; Mulas, Giacomo; Braams, Bastiaan J.; Tennyson, Jonathan

doi:10.1080/00268976.2010.499858

Ro-vibrational spectra of C₂H₂based on variational nuclear motion calculations

Journal Article · Tue Aug 03 00:00:00 EDT 2010 · Molecular Physics

DOI:https://doi.org/10.1080/00268976.2010.499858· OSTI ID:1124182

Urru, Andrea ^[1]; Kozin, Igor N.; Mulas, Giacomo; Braams, Bastiaan J.; Tennyson, Jonathan

Emory University

A published ab initio-based potential energy surface and newly constructed dipole moment surface of acetylene have been used to compute vibrational band intensities. The line intensity calculations employed the variational nuclear motion code WAVR4 for computation of wave functions and energy levels, and a newly developed code DIPOLE4 for computation of dipole transitions. Owing to the high computational cost of J>0 transitions using direct variational methods only J=0 and J=1 states and transitions have been computed variationally. The intensities of J>1 transitions were extrapolated from J=0 and J=1 using Honl-London coefficients. The resulting effective rotational constants B and transition intensities are compared with experimental data for the (3 nu(4)+nu(5)) combination band, the nu(3) and the nu(5) fundamental band. The prospects of using this procedure for extensive calculations of a hot line list, important for cool stars and extrasolar planets are discussed.

Research Organization:: Emory Univ., Atlanta, GA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Fusion Energy Sciences (FES) (SC-24)

DOE Contract Number:: FG02-07ER54914

OSTI ID:: 1124182

Report Number(s):: DOE-Emory-DE-FG02-07ER54914-05; 5-22145

Journal Information:: Molecular Physics, Journal Name: Molecular Physics Journal Issue: 15 Vol. 108; ISSN 0026-8976

Publisher:: Taylor & Francis

Country of Publication:: United States

Language:: English

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Ro-vibrational spectra of C2H2based on variational nuclear motion calculations

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Ro-vibrational spectra of C₂H₂based on variational nuclear motion calculations