Anharmonicity in the vibrational spectra of naphthalene and naphthalene‑d8: Experiment and theory

Journal of Physical Chemistry A

Volumn 120, Issue 49, 2016, Pages 9707-9718

  Chakraborty, Shubhadip ^a   Banik, Subrata ^b   Das, Puspendu K ^a  

^a INDIAN INSTITUTE OF SCIENCE   (India)

^b UNIVERSITY OF HYDERABAD   (India)

Author keywords

[No Author keywords available]

Indexed keywords

GASES; PERTURBATION TECHNIQUES; POTENTIAL ENERGY; QUANTUM CHEMISTRY;

ANHARMONICITIES; COMBINATION BANDS; COMPARATIVE STUDIES; FUNDAMENTAL BANDS; MID-INFRARED REGIONS; SATELLITE PEAKS; SECOND ORDER PERTURBATION THEORY; SELF-CONSISTENT FIELD;

NAPHTHALENE;

EID: 85032712123     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/acs.jpca.6b09034     Document Type: Article

References (56)

1. Ravindra, K.; Sokhi, R.; Van Grieken, R. Atomospheric polycyclic aromatic hydrocarbons: Source attribution, emission factors and regulation. Atmos. Environ. 2008, 42, 2895−2921.
2. Jia, C.; Batterman, S. A critical review of naphthalene sources and exposures relevant to indoor and outdoor air. Int. J. Environ. Res. Public Health 2010, 7, 2903−2939.
3. CEH. Chemical Economics Handbook; SRI International: Menlo Park, CA, 2000; Vol. 27.
4. Sellers, H.; Pulay, P.; Boggs, J. E. Theoretical prediction of vibrational spectra. 2. Force field, spectroscopically refined geometry, and reassignment of the vibrational spectrum of naphthalene. J. Am. Chem. Soc. 1985, 107, 6487−6494.
5. Langhoff, S. R. Theoretical infrared spectra for polycyclic aromatic hydrocarbon neutrals, cations, and anions. J. Phys. Chem. 1996, 100, 2819−2841.
6. Bauschlicher, C. W., Jr.; Langhoff, S. R.; Sandford, S. A.; Hudgins, D. M. Infrared spectra of perdeuterated naphthalene, phenanthrene, chrysene, and pyrene. J. Phys. Chem. A 1997, 101, 2414−2422.
7. Hudgins, D. H.; Sandford, S. A. Infrared spectroscopy of matrix isolated polycyclic aromatic hydrocarbons. 1. PAHs containing two to four rings. J. Phys. Chem. A 1998, 102, 329−343.
8. Barone, V. Anharmonic vibrational properties by a fully automated second-order perturbative approach. J. Chem. Phys. 2005, 122, 014108.
9. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, Jr., J. A.; Vreven, T.; Kudin, K. N.; Burant, J. C.; et al. Gaussian 03, Revision C.02, Gaussian, Inc.: Wallingford, CT, 2004.
10. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A. et al. Gaussian 09, Revision D.01, Gaussian, Inc.: Wallingford, CT, 2009.
11. Bloino, J.; Barone, V. A second-order perturbation theory route to vibrational averages and transition properties of molecules: general formulation and application to infrared and vibrational circular dichroismspectroscopies. J. Chem. Phys. 2012, 136, 124108.
12. 8. J. Phys. Chem. A 2007, 111, 8218− 8222.
13. 8: comparison of scaled SCF and density functional force fields. Gazz. Chim. Ital. 1996, 126, 289−295.
14. Broude, V. L.; Umarov, L. M. Interpretation of the ir spectrum of a naphthalene crystal in the 3000−3100 cm-1 region of valence vibrations of carbon-hydrogen bonds. Opt. Spektrosk. 1975, 39, 68−74.
15. Stenman, F. Raman scattering from molecular crystals. I. powdered naphthalene. J. Chem. Phys. 1971, 54, 4217−4222.
16. Hanson, D. M.; Gee, A. R. Raman scattering tensors for single crystals of naphthalene. J. Chem. Phys. 1969, 51, 5052−5062.
17. Mackie, C. J.; Candian, A.; Huang, X.; Maltseva, E.; Petrignani, A.; Oomens, J.; Buma, W. J.; Lee, T. J.; Tielens, A. G. G. M. The anharmonic quartic force field infrared spectra of three polycyclic aromatic hydrocarbons: Naphthalene, anthracene, and tetracene. J. Chem. Phys. 2015, 143, 224314.
18. Bloino, J. A VPT2 route to Near-Infrared spectroscopy: The role of mechanical and electrical anharmonicity. J. Phys. Chem. A 2015, 119, 5269.
19. Bowman, J. M. Self consisted field energies and wave functions for coupled oscillators. J. Chem. Phys. 1978, 68, 608.
20. Carney, D. G.; Sprandel, L. L.; Kern, C. W. Variational approach to vibration-rotation spectroscopy for polyatomic molecules. Adv. Chem. Phys. 1978, 37, 305−381.
21. Bowman, J. M. The Self-Consistent-Field approach to polyatomic vibrations. Acc. Chem. Res. 1986, 19, 202−208.
22. Christoffel, K. M.; Bowman, J. M. Investigations of self-consistent field, scf ci and virtual state configuration interaction vibrational energies for a model three-mode system. Chem. Phys. Lett. 1982, 85, 220−224.
23. Gerber, R. B.; Chaban, G. M.; Brauer, B.; Miller, Y. In Theory and Applications of computational chemistry: the first 40 years; Dykstra, C. E., Frenking, G., Kim, K., Suseria, G., Eds.; Elsevier: 2005; Chapter 9, p165.
24. Matsunaga, N.; Chaban, G. M.; Gerber, R. B. Degenerate perturbation theory corrections for the vibrational self-consistent field approximation: Method and applications. J. Chem. Phys. 2002, 117, 3541.
25. n, n = 2,3,4,5: Vibrational self-consistent field with correlation corrections. J. Chem. Phys. 1996, 105, 10332.
26. Matsunaga, N.; Chaban, G. M.; Gerber, R. B. Degenerate perturbation theory corrections for the vibrational self-consistent field approximation: Method and applications. J. Chem. Phys. 2002, 117, 3541.
27. Chaban, G. M.; Jung, J. O.; Gerber, R. B. Ab initio calculation of anharmonic vibrational States of polyatomic systems: Electronic structure combined with vibrational self-consistent field. J. Chem. Phys. 1999, 111, 1823.
28. Bowman, J. M.; Carter, S.; Huang, X. Multimode: A code to calculate rovibrational energies of polyatomic molecules. Int. Rev. Phys. Chem. 2003, 22, 533−549.
29. Pele, L.; Brauer, B.; Gerber, R. B. An efficient parallelization scheme for molecular dynamics simulations with many-body, flexible, polarizable empirical potentials: application to water. Theor. Chem. Acc. 2007, 117, 69−72.
30. Seidler, P.; Kongsted, P.; Christiansen, O. Calculation of vibrational infrared intensities and raman activities using explicit anharmonic wave functions. J. Phys. Chem. A 2007, 111, 11205−11213.
31. Christiansen, O. Vibrational couple cluster theory. J. Chem. Phys. 2004, 120, 2149.
32. Christiansen, O. Response theory for vibrational wave functions. J. Chem. Phys. 2005, 122, 194105.
33. Seidler, P.; Christiansen, O. Vibrational excitation energies from vibrational response theory. J. Chem. Phys. 2007, 126, 204101.
34. 2. Chem. Phys. Lett. 1994, 217, 279−282.
35. 2S. Indian J. Chem. 2000, 39, 196.
36. Banik, S.; Pal, S.; Durga Prasad, M. Calculation of vibrational energy of molecule using coupled cluster linear response theory in bosonic representation: Convergence studies. J. Chem. Phys. 2008, 129, 134111.
37. Banik, S.; Pal, S.; Durga Prasad, M. Calculation of dipole transition matrix elements and expectation values by vibrational coupled cluster method. J. Chem. Theory Comput. 2010, 6, 3198−3204.
38. Banik, S.; Pal, S.; Durga Prasad, M. Vibrational multi-reference coupled cluster theory in bosonic representation. J. Chem. Phys. 2012, 137, 114108.
39. Pirali, O.; Vervloet, M.; Mulas, G.; Malloci, G.; Joblin, C. High-resolution infrared absorption spectroscopy of thermally excited naphthalene: Measurements and calculations of anharmonic parameters and vibrational interactions. Phys. Chem. Chem. Phys. 2009, 11, 3443−3454.
40. Banik, S.; Durga Prasad, M. On the spectral intensities of vibrational transitions in polyatomic molecules: Role of electrical and mechanical anharmonicities. Theor. Chem. Acc. 2012, 131, 1282.
41. Banik, S. On the choice of electronic structure method to calculate the quartic potential energy surface for the vibrational calculations of polyatomic molecules. Theor. Chem. Acc. 2016, 135, 203.
42. Roy, T. K.; Durga Prasad, M. Effective harmonic oscillator description of anharmonic molecular vibrations. J. Chem. Sci. 2009, 121, 805−810.
43. Mukherjee, D. On the heirarcy equations of the wave operator for open-shell systems. Pramana 1979, 12, 203−225.
44. Monkhorst, H. Calculation of properties with the coupled-cluster method. Int. J. Quantum Chem. 1977, 12 (S11), 421−432.
45. Mukherjee, D.; Mukherjee, P. K. A response-function approach to the direct calculation of the transition-energy in multiple-cluster expansion formalism. Chem. Phys. 1979, 39, 325−335.
46. Comeau, D. C.; Bartlett, R. J. The equation-of-motion coupled-cluster method. Applications to open- and closed-shell reference States. Chem. Phys. Lett. 1993, 207, 414−423.
47. Emrich, K. An extension of the coupled cluster formalism to excited States (I). Nucl. Phys. A 1981, 351, 379−396.
48. Durga Prasad, M. On the calculation of expectation values and transition matrix elements by coupled cluster method. Theor.Chim. Acta. 1994, 88, 383−388.
49. Nielsen, H. H. The vibration-rotation energies of molecules. Rev. Mod. Phys. 1951, 23, 90−136.
50. 2: A comparison of theory and experiment. J. Chem. Phys. 1991, 95, 8323−8336.
51. Willettes, A.; Gaw, J. F.; Green, J. F.; Handy, N. C. SPECTRO a theoretical spectroscopy package, version 2.0; Cambridge, U.K., 1990.
52. Gaw, J. F.; Willettes, A.; Green, J. F.; Handy, N. C. SPECTRO a theoretical spectroscopy package, version 3.0; Cambridge, U.K., 1996.
53. Bloino, J.; Baiardi, A.; Biczysko, Z. Aiming an accurate prediction of vibrational and electronic spectra of medium-to-large molecules: An overview. Int. J. Quantum Chem. 2016, 116, 1543−1574.
54. Barone, V.; Biczysko, M.; Bloino, J.; Puzzarini, C. Accurate molecular structures and infrared spectra of trans-2,3-dideuterooxirane, methyloxirane and trans-2,3-dimethyloxirane. J. Chem. Phys. 2014, 141, 034107.
55. Rauhut, G. Efficient calculation of potential energy surfaces for the generation of vibrational wave functions. J. Chem. Phys. 2004, 121, 9313−9322.
56. As mentioned earlier, the EOM-CC method for the description of the excited States can be treated as the vibrational configuration interaction (VCI) method that diagonalizes the effective Hamiltonian in the space of excited States of EHO. In other words, each excited state in the EOM-CC description is written as the linear combination of all possible excited States of EHO. The coefficient (VCI coefficient) of such EHO excited States directly gives the account of how the vibrational modes mix with each other for a given excited state.