Accurate ab initio quartic force fields for NH2- and CCH- and rovibrational spectroscopic constants for their isotopologs

Journal of Chemical Physics

Volumn 131, Issue 10, 2009, Pages

  Huang, Xinchuan ^a   Lee, Timothy J ^b  

^a SETI INSTITUTE   (United States)

^b NASA AMES RESEARCH CENTER   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; ANTISYMMETRIC STRETCH; ASTRONOMICAL OBSERVATION; BASIS SETS; BASIS-SET LIMITS; CCSD; CORRELATION EFFECT; DOUBLES COUPLED-CLUSTER METHOD; EQUILIBRIUM STRUCTURES; EXPERIMENTAL ANALYSIS; EXPERIMENTAL VALUES; HIGH QUALITY; HIGH RESOLUTION; HIGHER ORDER CORRELATION; ISOTOPIC EFFECTS; LABORATORY STUDIES; QUARTIC FORCE FIELDS; ROTATIONAL CONSTANTS; SCALAR-RELATIVISTIC EFFECTS; SECOND ORDER PERTURBATION THEORY; SPECTROSCOPIC CONSTANTS; THEORETICAL STUDY; TRIPLE EXCITATION; VIBRATIONAL CONFIGURATION-INTERACTION; VIBRATIONAL FREQUENCIES; VIBRATIONAL FUNDAMENTALS; Z LEVEL;

APPROXIMATION THEORY; CORRELATION DETECTORS; EQUILIBRIUM CONSTANTS; PERTURBATION TECHNIQUES; SET THEORY; VIBRATION MEASUREMENT;

SPECTROSCOPIC ANALYSIS;

EID: 70349273925     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3212560     Document Type: Article

References (28)

1. S. Brünken, C. A. Gottlieb, H. Gupta, M. C. McCarthy, and P. Thaddeus, Astron. Astrophys. 464, L33 (2007). 10.1051/0004-6361:20066964 (Pubitemid 46506749)
2. M. Gruebele, M. Polak, and R. J. Saykally, J. Chem. Phys. 0021-9606 87, 1448 (1987). 10.1063/1.453278
3. K. M. Ervin and W. C. Lineberger, J. Phys. Chem. 0022-3654 95, 1167 (1991). 10.1021/j100156a026
4. P. Botschwina, Habilitation thesis, University of Kaiserslautern, 1984.
5. T. J. Lee and H. F. Schaefer III, J. Chem. Phys. 0021-9606 83, 1784 (1985) and references therein. 10.1063/1.449367
6. M. Mladenovic, P. Botschwina, P. Sebald, and S. Carter, Theor. Chem. Acc. 1432-881X 100, 134 (1998). 10.1007/s002140050374
7. P. Botschwina, S. Seeger, M. Mladenovic, B. Schulz, M. Horn, S. Schmatz, J. Flugge, and R. Oswald, Int. Rev. Phys. Chem. 0144-235X 14, 169 (1995). 10.1080/01442359509353308
8. L. M. Tack, N. H. Rosenbaum, J. C. Owrutsky, and R. J. Saykally, J. Chem. Phys. 0021-9606 85, 4222 (1986). 10.1063/1.451792
9. S. Suzer and L. Andrews, J. Chem. Phys. 0021-9606 89, 5347 (1988). 10.1063/1.455604
10. P. Botschwina, J. Mol. Spectrosc. 0022-2852 117, 173 (1986) and references therein. 10.1016/0022-2852(86)90101-3
11. P. Botschwina, S. Seeger, and J. Flugge, J. Chem. Phys. 0021-9606 99, 8349 (1993). 10.1063/1.465609
12. T. J. Lee and G. E. Scuseria, J. Chem. Phys. 0021-9606 93, 489 (1990). 10.1063/1.459548
13. A. P. Rendell, T. J. Lee, and P. R. Taylor, J. Chem. Phys. 0021-9606 92, 7050 (1990). 10.1063/1.458245
14. J. M. L. Martin and T. J. Lee, Chem. Phys. Lett. 0009-2614 200, 502 (1992). 10.1016/0009-2614(92)80082-M
15. A. G. Császár, J. Phys. Chem. 0022-3654 96, 7898 (1992). 10.1021/j100199a015
16. A. T. Wong and G. B. Bacskay, Mol. Phys. 0026-8976 79, 819 (1993). 10.1080/00268979300101651
17. X. Huang and T. J. Lee, J. Chem. Phys. 0021-9606 129, 044312 (2008). 10.1063/1.2957488
18. J. M. L. Martin and T. J. Lee, Chem. Phys. Lett. 0009-2614 258, 136 (1996). 10.1016/0009-2614(96)00658-6
19. J. M. L. Martin and P. R. Taylor, Chem. Phys. Lett. 0009-2614 225, 473 (1994). 10.1016/0009-2614(94)87114-0
20. MOLPRO, version 2006.1, a package of ab initio programs, H. -J. Werner, P. J. Knowles, R. Lindh, see http://www.molpro.net.
21. K. G. Dyall and K. Faegri, Introduction to Relativistic Quantum Chemistry (Oxford University Press, New York, 2007).
22. X. Huang, D. W. Schwenke, and T. J. Lee, J. Chem. Phys. 0021-9606 129, 214304 (2008). 10.1063/1.3025885
23. T. Helgaker, W. Klopper, H. Koch, and J. Noga, J. Chem. Phys. 0021-9606 106, 9639 (1997). 10.1063/1.473863
24. C. E. Dateo, T. J. Lee, and D. W. Schwenke, J. Chem. Phys. 0021-9606 101, 5853 (1994). 10.1063/1.467301
25. I. M. Mills, in Molecular Spectroscopy-Modern Research, edited by, K. N. Rao, and, C. W. Mathews, (Academic, New York, 1972).
26. SPECTRO, version 3.0, 1996, written by J. F. Gaw, A. Willets, W. H. Green, and N. C. Handy.
27. D. W. Schwenke, Comput. Phys. Commun. 0010-4655 70, 1 (1992). 10.1016/0010-4655(92)90086-E
28. S. Carter, J. M. Bowman, and N. C. Handy, Theor. Chem. Acc. 1432-881X 100, 191 (1998) 10.1007/s002140050379; J. M. Bowman, S. Carter, and X. Huang, Int. J. Rev. Phys. Chem. 22, 533 (2003). 10.1080/0144235031000124163