Quartic force fields for excited electronic states: Rovibronic reference data for the 1 2A ′ and 1 2 A ″ states of the isoformyl radical, HOC

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 135, Issue , 2015, Pages 965-972

  Morgan, W James ^a   Fortenberry, Ryan C ^a  

^a GEORGIA SOUTHERN UNIVERSITY   (United States)

Author keywords

Astrochemistry; Coupled cluster theory; EOM CCSD; Quartic force fields; Rovibronic transitions; Spectroscopic data

Indexed keywords

CLUSTER ANALYSIS; EQUATIONS OF MOTION; MOLECULES; NUMERICAL METHODS;

ASTROCHEMISTRY; COUPLED-CLUSTER THEORY; EOM-CCSD; QUARTIC FORCE FIELDS; ROVIBRONIC TRANSITION; SPECTROSCOPIC DATA;

EXCITED STATES;

FREE RADICAL;

CHEMISTRY; ELECTRON; PHYSICAL CHEMISTRY; ROTATION; SPECTROSCOPY; STANDARD; THERMODYNAMICS; VIBRATION;

ELECTRONS; FREE RADICALS; PHYSICOCHEMICAL PHENOMENA; REFERENCE STANDARDS; ROTATION; SPECTRUM ANALYSIS; THERMODYNAMICS; VIBRATION;

EID: 84907344280     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2014.07.082     Document Type: Article

References (74)

1. 4 and its isotopomers J. Chem. Phys. 102 1 1995 254 261
2. 4, by means of accurate ab initio calculations J. Chem. Phys. 103 7 1995 2589 2602
3. 16OD J. Chem. Phys. 107 1997 10373 10380 (Pubitemid 127627183)
4. 2O J. Chem. Phys. 129 2008 044312
5. 2 and CCH and rovibrational spectroscopic constants for their isotopologs J. Chem. Phys. 131 2009 104301
6. C 3 H 3 + J. Phys. Chem. A 115 2011 5005 5016
7. R.C. Fortenberry, X. Huang, J.S. Francisco, T.D. Crawford, and T.J. Lee The trans-HOCO radical: fundamental vibrational frequencies, quartic force fields, and spectroscopic constants J. Chem. Phys. 135 2011 134301
8. + J. Chem. Phys. 136 2012 234309
9. +: fundamental vibrational frequencies and spectroscopic constants from quartic force fields J. Chem. Phys. 139 2013 084313
10. J.F. Stanton, and J. Gauss A discussion of some problems associated with the quantum mechanical treatment of open-shell molecules Adv. Chem. Phys. 125 2003 101 146 (Pubitemid 36233280)
11. J.D. Watts, J. Gauss, and R.J. Bartlett Coupled-cluster methods with noniterative triple excitations for restricted open-shell Hartree-Fock other general single determinant reference functions. Energies analytical gradients J. Chem. Phys. 98 1993 8718 8733
12. K. Raghavachari, G.W. Trucks, J.A. Pople, and M. Head-Gordon A fifth-order perturbation comparison of electron correlation theories Chem. Phys. Lett. 157 1989 479 483
13. G.D. Purvis, and R.J. Bartlett A full coupledcluster singles and doubles model: the inclusion of disconnected triples J. Chem. Phys. 76 1982 1910 1918
14. T.J. Lee, and G.E. Scuseria Achieving chemical accuracy with coupled-cluster theory S.R. Langhoff, Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy 1995 Kluwer Academic Publishers Dordrecht 47 108
15. T. Helgaker, T.A. Ruden, P. Jørgensen, J. Olsen, and W. Klopper A priori calculation of molecular properties to chemical accuracy J. Phys. Org. Chem. 17 11 2004 913 933
16. J.F. Stanton, and R.J. Bartlett The equation of motion coupled-cluster method - a systematic biorthogonal approach to molecular excitation energies, transition-probabilities, and excited-state properties J. Chem. Phys. 98 1993 7029 7039
17. A.I. Krylov Equation-of-motion coupled cluster methods for open-shell and electronically excited species: the Hitchhiker's guide to Fock space Ann. Rev. Phys. Chem. 59 2007 433 463
18. T.J. Watson Jr., V.F. Lotrich, P.G. Szalay, A. Perera, and R.J. Bartlett Benchmarking for perturbative triple-excitations in EE-EOM-CC methods J. Phys. Chem. A 117 2013 2569 2579
19. J.J. Lutz, P. Piecuch, Performance of the completely renormalized equation-of-motion coupled-cluster method in calculations of excited-state potential cuts of water, Comp. Theo. Chem. (in press) http://dx.doi.org/10.1016/ j.comptc.2014.05.008.
20. H. Richter, and J.B. Howard Formation and consumption of single-ring aromatic hydrocarbons and their precursors in premixed acetylene, ethylene, and benzene flames Phys. Chem. Chem. Phys. 4 2002 2038 2055
21. 3OH combustion Int. J. Chem. Kinet. 3 2007 109 136 (Pubitemid 46382707)
22. E. Herbst The chemistry of interstellar space Chem. Soc. Rev. 30 2001 168 176 (Pubitemid 33280785)
23. 2O J. Chem. Phys. 83 1985 3958 3964
24. +: interstellar implications J. Chem. Phys. 83 1985 1121 1131
25. K.K. Murray, T.M. Miller, D.G. Leopold, and W.C. Lineberger Laser photoelectron spectroscopy of the formyl anion J. Chem. Phys. 84 1986 2520
26. 2 anions J. Phys. Chem. A 107 1 2003 186 190
27. L.E. Snyder, and D. Buhl Observations of radio emission from interstellar hydrogen cyanide Astrophys. J. 163 1971 L47 L52
28. D. Buhl, and L. Snyder Radio observations of the distribution of chromospheric brightness temperature Nature 226 1970 1154 1155
29. L.E. Snyder, J.M. Hollis, and D. Buhl Radio detection of the interstellar formyl radical Astrophys. J. 208 1976 L91 L94
30. + in the Orion molecular cloud Astrophys. J. 227 1979 441 445
31. + abundance ratio in molecular clouds Astrophys. J. 270 1983 583 588
32. +] abundance ratio Astrophys. J. Lett. 455 1995 L73 L76
33. P. Thaddeus, M. Guélin, and R.A. Linke Three new "nonterrestrial" molecules Astrophys. J. 246 1981 L41 L45
34. M. Bogey, C. Demuynck, and J.L. Destombes Laboratory detection of the protonated carbon dioxide by submillimeter wave spectroscopy Astron. Astrophys. 138 1984 L11 L12
35. +: abundance enhancements towards the galactic center Astrophys. J. 334 1988 175 181
36. + Astron. Astrophys. 244 1991 470 476
37. + Astrophys. J. 293 1985 L49 L51
38. +: implications for ion-molecule chemistry Astrophys. J. 349 1990 376 387
39. + with difference frequency laser spectroscopy Mol. Phys. 61 1987 313 323
40. S. Brünken, C.A. Gottlieb, M.C. McCarthy, and P. Thaddeus Laboratory detection of HOCN and tentative identification in Sgr B2 Astrophys. J. 697 2009 880 885
41. S. Brünken, A. Belloche, S. Martin, L. Verheyen, and K.M. Menten Interstellar HOCN in the galactic center region Astron. Astrophys. 516 2010 A109
42. T.H. Dunning Theoretical characterization of the potential energy surface of the ground state of the HCO system J. Chem. Phys. 73 1980 2304 2309
43. J.M. Bowman, J.S. Bittman, and L.B. Harding Ab initio calculations of electronic and vibrational energies of HCO and HOC J. Chem. Phys. 85 1986 911 921
44. F. Pauzat, S. Chekir, and Y. Ellinger An Ab initio SCF-CI study of anharmonic vibrational effects in the HCO-HOC radical pair J. Chem. Phys. 85 1986 2861 2867
45. A.V. Marenich, and J.E. Boggs Coupled cluster CCSD(T) calculations of equilibrium geometries, anharmonic force fields, and thermodynamics properties of the formyl (HCO) and isoformyl (COH) radical species J. Phys. Chem. 107 2003 2343 2350
46. + vibrational frequencies and spectroscopic constants from quartic force fields J. Phys. Chem. A 117 2013 9324 9330
47. + from high-accuracy quartic force fields J. Phys. Chem. A 117 2013 11339 11345
48. C.E. Smith, R.A. King, and T.D. Crawford Coupled cluster methods including triple excitations for excited states of radicals J. Chem. Phys. 122 2004 054110
49. 4H J. Chem. Phys. 132 2010 144303
50. O. Christiansen, H. Koch, and P. Jørgensen Response functions in the CC3 iterative triple excitation model J. Chem. Phys. 103 1995 7429 7441
51. H. Koch, O. Christiansen, P. Jørgensen, A.M.S. de Meràs, and T. Helgaker The CC3 model: an iterative coupled cluster approach including connected triples J. Chem. Phys. 106 1997 1808 1818 (Pubitemid 127627098)
52. J. Gauss, W.J. Lauderdale, J.F. Stanton, J.D. Watts, and R.J. Bartlett Analytic energy gradients for open-shell coupled-cluster singles and doubles (CCSD) calculations using restricted open-shell Hartree-Fock (ROHF) reference functions Chem. Phys. Lett. 182 1991 207 215
53. W.J. Lauderdale, J.F. Stanton, J. Gauss, J.D. Watts, and R.J. Bartlett Many-body perturbation theory with a restricted open-shell Hartree-Fock reference Chem. Phys. Lett. 187 1991 21 28
54. T.H. Dunning Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen J. Chem. Phys. 90 1989 1007 1023
55. K.A. Peterson, and T.H. Dunning Benchmark calculations with correlated molecular wave functions. VII. Binding energy and structure of the HF dimer J. Chem. Phys. 102 1995 2032 2041
56. R.A. Kendall, T.H. Dunning, and R.J. Harrison Electron affinities of the firstrow atoms revisited. Systematic basis sets and wave functions J. Chem. Phys. 96 1992 6796 6806
57. J.M.L. Martin, and P.R. Taylor Basis set convergence for geometry and harmonic frequencies. Are h functions enough? Chem. Phys. Lett. 225 1994 473 479
58. 3. An ab initio calibration study Chem. Phys. Lett. 258 1996 136 143 (Pubitemid 126160996)
59. J.M. Turney, A.C. Simmonett, R.M. Parrish, E.G. Hohenstein, F.A. Evangelista, J.T. Fermann, B.J. Mintz, L.A. Burns, J.J. Wilke, M.L. Abrams, N.J. Russ, M.L. Leininger, C.L. Janssen, E.T. Seidl, W.D. Allen, H.F. Schaefer III, R.A. King, E.F. Valeev, C.D. Sherrill, and T.D. Crawford Psi4: an open-source ab initio electronic structure program Wiley Interdiscipl. Rev.: Comput. Mol. Sci. 2 4 2012 556 565
60. H.-J. Werner, P.J. Knowles, F.R. Manby, M. Schütz, P. Celani, G. Knizia, T. Korona, R. Lindh, A. Mitrushenkov, G. Rauhut, T.B. Adler, R.D. Amos, A. Bernhardsson, A. Berning, D.L. Cooper, M.J.O. Deegan, A.J. Dobbyn, F. Eckert, E. Goll, C. Hampel, A. Hesselmann, G. Hetzer, T. Hrenar, G. Jansen, C. Köppl, Y. Liu, A.W. Lloyd, R.A. Mata, A.J. May, S.J. McNicholas, W. Meyer, M.E. Mura, A. Nicklass, P. Palmieri, K. Pflüger, R. Pitzer, M. Reiher, T. Shiozaki, H. Stoll, A.J. Stone, R. Tarroni, T. Thorsteinsson, M. Wang, A. Wolf, Molpro, Version 2010.1, A Package of Ab initio Programs, 2010. < http://www.molpro.net >.
61. W.D. Allen, coworkers, INTDER 2005 is a General Program written by W.D. Allen and coworkers, Which Performs Vibrational Analysis and Higher-order Non-linear Transformations, 2005.
62. J.F. Gaw, A. Willets, W.H. Green, and N.C. Handy SPECTRO: a program for the derivation of spectroscopic constants from provided quartic force fields and cubic dipole fields J.M. Bowman, M.A. Ratner, Advances in Molecular Vibrations and Collision Dynamics 1991 JAI Press, Inc. Greenwich, Connecticut 170 185
63. I.M. Mills K.N. Rao, C.W. Mathews, Molecular Spectroscopy - Modern Research 1972 Academic Press New York 115 140
64. J.K.G. Watson J.R. During, Vibrational Spectra and Structure 1977 Elsevier Amsterdam 1 89
65. D. Papousek, and M.R. Aliev Molecular Vibration-Rotation Spectra 1982 Elsevier Amsterdam
66. S. Carter, J.M. Bowman, and N.C. Handy Extensions and tests of "multimodes": a code to obtain accurate vibration/rotation energies of many-mode molecules Theor. Chem. Acc. 100 1-4 1998 191 198 (Pubitemid 128336923)
67. J.M. Bowman, S. Carter, and X. Huang Multimode: a code to calculate rovibrational energies of polyatomic molecules Int. Rev. Phys. Chem. 22 3 2003 533 549
68. C.E. Dateo, T.J. Lee, and D.W. Schwenke An accurate quartic force-field and vibrational frequencies for HNO and DNO J. Chem. Phys. 101 7 1994 5853 5859
69. R.C. Fortenberry, X. Huang, A. Yachmenev, W. Thiel, and T.J. Lee On the use of quartic force fields in variational calculations Chem. Phys. Lett. 574 2013 1 12
70. 2N isomers J. Chem. Phys. 135 2011 244310
71. R.C. Fortenberry, X. Huang, J.S. Francisco, T.D. Crawford, and T.J. Lee Vibrational frequencies and spectroscopic constants from quartic force fields for cis-HOCO: the radical and the anion J. Chem. Phys. 135 2011 214303
72. +, and isotopologues via quartic force fields J. Phys. Chem. A 116 2012 9582 9590
73. K.W. Sattelmeyer, J.F. Stanton, J. Olsen, and J. Gauss A comparison of excited state properties for iterative approximate triples linear response coupled cluster methods Chem. Phys. Lett. 347 2001 499 504 (Pubitemid 33628550)
74. N.J. Deyonker, S. Li, Y. Yamaguchi, H.F. Schaefer, T.D. Crawford, R.A. King, and K.A. Peterson Application of equation-of-motion coupled-cluster methods to low-lying singlet and triplet electronic states of HBO and BOH J. Chem. Phys. 122 2005 234316