Theoretical investigation of the infrared spectra of the H5 + and D5+ cations

Journal of Physical Chemistry A

Volumn 117, Issue 39, 2013, Pages 9518-9524

  Valdés, Álvaro ^a   Prosmiti, Rita ^a  

^a INSTITUTO DE FÍSICA FUNDAMENTAL   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

ANTISYMMETRIC STRETCHING; DIPOLE MOMENT SURFACES; MULTICONFIGURATION TIME-DEPENDENT HARTREE METHOD; MULTIPLE-PHOTON DISSOCIATION; PHOTODISSOCIATION SPECTROSCOPY; QUANTUM DYNAMICS CALCULATIONS; THEORETICAL CALCULATIONS; THEORETICAL INVESTIGATIONS;

CALCULATIONS; DISSOCIATION; FOURIER TRANSFORM INFRARED SPECTROSCOPY; LIGHT ABSORPTION; POSITIVE IONS; PROTONS;

SPECTROSCOPY;

EID: 84885207265     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp3121947     Document Type: Article

References (37)

1. Geballe, T. R.; Oka, T. A Key Molecular Ion in the Universe and in the Laboratory Science 2006, 312, 1610-1612
2. + Philos. Trans. R. Soc. 2012, 370, 4991-5000
3. + in Diffuse Molecular Clouds Astrophys. J. 2011, 729, 1-15
4. Okumura, M.; Yeh, L. I.; Lee, Y. T. The Vibrational Predissociation Spectroscopy of Hydrogen Cluster Ions J. Chem. Phys. 1985, 83, 3705-3706
5. n J. Chem. Phys. 1988, 88, 79-91
6. + Chem. Phys. Lett. 1991, 180, 179-181
7. + J. Phys. Chem. Lett. 2010, 1, 758-762
8. + Compared to the Predictions of Anharmonic Theory J. Phys. Chem. Lett. 2012, 3, 3160-3166
9. + Potential Energy Surface: a First Attempt Theor. Chem. Acc. 2001, 106, 426-433
10. + Clusters (n = 511) J. Phys. Chem. A 2003, 107, 4768-4772
11. + and Its Isotopomers from Diffusion Monte Carlo Calculations J. Chem. Phys. 2008, 128, 104318-1-6
12. + Cluster: A Marked Influence on Its Thermal Equilibrium State J. Phys. Chem. A 2011, 115, 2483-2488
13. + Clusters Using Ab Initio Potential Surfaces Phys. Scr. 2011, 84, 028109-1-8
14. + Cluster: Full Dimensional Benchmark Results on Its Vibrational States J. Chem. Phys. 2012, 136, 104302-1-6
15. + J. Phys. Chem. Lett. 2012, 3, 3690-3696
16. Meyer, H.-D.; Manthe, U.; Cederbaum, L. S. The Multi-Configurational Time-Dependent Hartree Approach Chem. Phys. Lett. 1990, 165, 73-78
17. Beck, M. H.; Jäckle, A.; Worth, G. A.; Meyer, H.-D. The Multiconfiguration Time-Dependent Hartree (MCTDH) Method: a Highly Efficient Algorithm for Propagating Wavepackets Phys. Rep. 2000, 324, 1-105
18. + and Its Isotopologues from Multiconfiguration Time-Dependent Hartree Calculations J. Chem. Phys. 2012, 137, 214308-1-12
19. +: Ab Initio Calculation of the Low-Lying Vibrational States J. Mol. Spectrosc. 1993, 159, 521-533
20. + J. Chem. Phys. 2006, 124, 244303-1-5
21. +: The Simplest Shared-Proton Model Phys. Rev. A 2011, 84, 060502-1-4
22. + Clusters Theor. Chem. Acc. 2012, 131, 1210-1 - 7
23. + Phys. Rev. A 2012, 85, 032514-1-16
24. + Based on a Triatomics-In-Molecules Analytical Functional Form J. Chem. Phys. 2010, 133, 024306-1-15
25. + Cluster J. Chem. Phys. 2010, 133, 054303-1-10
26. 2 J. Chem. Phys. 2005, 122, 224307-1-9
27. Worth, G. A.; Beck, M. H.; Jäckle, A.; Meyer, H.-D. The MCTDH Package, Version 8.2 (2000). Meyer, H.-D. The MCTDH Package, Version 8.3 (2002), Version 8.4 (2007). See http://mctdh.uni-hd.de.
28. Joubert Doriol, L.; Gatti, F.; Iung, C.; Meyer, H.-D. Computation of Vibrational Energy Levels and Eigenstates of Fluoroform Using the Multiconfiguration Time-Dependent Hartree Method J. Chem. Phys. 2008, 129, 224109-1-9
29. Vendrell, O.; Gatti, F.; Meyer, H.-D. Full-Dimensional (15-Dimensional) Quantum-Dynamical Simulation of the Protonated Water Dimer. I. Hamiltonian Setup and Analysis of the Ground Vibrational State J. Chem. Phys. 2007, 127, 184302-1-17
30. Jäckle, A.; Meyer, H.-D. Product Representation of Potential Energy Surfaces J. Chem. Phys. 1996, 104, 7974-7984
31. Jäckle, A.; Meyer, H.-D. Product Representation of Potential Energy Surfaces. II J. Chem. Phys. 1998, 109, 3772-3779
32. n J. Chem. Phys. 1989, 91, 4821-4826
33. 2O Mol. Phys. 1981, 44, 709-723
34. 2 Chem. Phys. Lett. 1999, 311, 241-247
35. -1: A Case Study of Quantum-Classical Correspondence J. Chem. Phys. 1999, 111, 600-618
36. Prosmiti, R.; Farantos, S. C. Periodic Orbits and Biffurcation Diagrams of Acetylene/Vinylidene Revisited J. Chem. Phys. 1995, 103, 3299
37. Prosmiti, R.; Farantos, S. C. J. Chem. Phys. 2003, 118, 8275-8280