Calculation of Spectroscopic Constants and Vibrational Levels in the X2П, a4П, and B2П States of Nitric Oxide*

WANG Jian-kuna; YANG Zhi-yongb; WU Zhen-Sena

[1] KATO H, KAWAHARA H, HOSHINO M, et al. Excitation of the A2Σ+, C2Π and D2Σ+ Rydberg-electronic states in NO by 100 eV electrons［J］. Chemical Physics Letters, 2007, 444(1-3): 34-38.

[2] HIKOSAKA Y, AOTO T, TERASAKA Y, et al. Threshold photoelectron spectroscopy on inner-valence ionic states of NO［J］. J Chem Phys, 2008, 128(4): 044320-6.

[3] REDDY R R, NAZEER A Y,GOPAL K R. Estimation of potential energy curves, Dissociation energies, Franck-Condon factors and r-centroids of comet interesting molecules［J］. Astrophysics and Space Science, 2003, 286: 419-536.

[4] BILLINGSLEY F P. Multiconfiguration self-consistent-field calculation of the dipole moment function and potential curve of NO(X2П)［J］. J Chem Phys, 1975, 62(3): 864-874.

[5] COSBY P C, HUESTIS D L,SLANGER T G. Calculations of Einstein A coefficients for transitions between vibrational levels in NO(a4Π)［J］.J Chem Phys, 1992, 97(9): 5952-5955.

[6] WANG Sen-ming, CONG Shu-lin, YUAN Kai-jun, et al. Probing wave packet dynamics of B2Π and C2Π states of NO molecule with time- and energy-resolved photoelectron spectra［J］. Chemical Physics Letters, 2005, 401: 509–514.

[7] GREIN F, KAPUR A. Low lying valence and Rydberg states of nitric oxide NO. Configuration interaction studies［J］. J Chem Phys, 1982, 7(1): 416-425.

[8] GALLUSSER R, DRESSLER K. Multistate vibronic coupling between the excited 2Π states of the NO molecule［J］. J Chem Phys, 1982, 76(9): 4311-4327.

[9] PILLIER L, MOREAU C, MERCIER X, et al. Quantification of stable minor species in confined flames by cavity ring-down spectroscopy: application to NO［J］. Appl Phys B, 2002, 74(4/5): 427-434.

[10] NEE J B, JUAN C Y, HUS J Y, et al. The electronic quenching rates of NO［J］. Chemical Physics, 2004, 300(1/3): 85-92.

[11] SUAREZ P P, LORENZO G R, SONEIRA J R, et al. The intermolecular potential of NO(A2Σ+)–Ne: An ab initio study［J］. Chemical Physics Letters, 2006, 421(4): 389-394.

[12] ELIOFF M S, CHANDLER D W. State-to-state differential cross sections for spin–multiplet-changing collisions of NO(X2Π)with argon［J］. J Chem Phys, 2002, 117(14): 6455-6462.

[13] COSBY P C, COPELAND R A, WILLIAMSOIV D G, et al. The NO(a4Π) state: Spectroscopy of the a 2Πi–X 2Πr and 14–0 bands［J］. J Chem Phys, 1997, 107(7): 2249-2256.

[14] LANGHOFF S R, BAUCHLICHER C W, et al. Theoretical study of the NO γ system［J］. J Chem Phys, 1988, 89(8): 4908-4915.

[15] FELLER D, GLENDENING E D. A comparison of unrestricted Hartree-Fock and restricted open-shell Hartree-Fock-based methods for determining the magnetic hyperfine parameters of NO(X2Π)［J］. J Chem Phys, , 1993, 99(4): 2829-2841.

[16] ZHU Zheng-he. Molecular structure and molecular potential function［M］. Beijing: Science Press, 1997: 16.

[17] ZHU Zheng-he, Atomic and molecular reaction statics［M］. Beijing: Science Press, 1996: 28.

[18] RIBAS V W, NETO O R, ORNELLAS F R, et al. Excited states of the CaAl molecule: An MRCI study［J］. Chemical Physics Letters, 2008, 460(4): 411-416.

[19] POLAK R, FISER J. A comparative icMRCI study of some NO+, NO and NO- electronic ground state properties［J］. Chem Phys, 2004, 303(1): 73-83.

[20] HUBER, HERZBERG G. Molecular spectra and molecular structure. Vol. 4 constants of diatomic molecules［M］. New York: Van Nostrand Reinhold, 1979, 426.

[21] REDDY R R, AHAMMED Y N, BASHA D B, et al. Spectroscopic studies of atmospheric interest on NO and NO+［J］. Journal of Quantitative Spectroscopy & Radiative Transfer, 2006, 97(3): 344-353.

[22] OLIVEIRA S J, RIBEIRO C I. A mthod based on a nonlinear generalized Heisenberg algebra to study the molecular vibrational spectrum［J］. The Europan Physical Journal D, 2006, 40(2): 205-210.