Potential Energy Surface and Spectra of Be-CO Complex

Abstract

Abstract: Two-dimensional potential energy surface (PES) of Be-CO complex was calculated with single and double excitation coupled-cluster theory with noniterative treatment of triple excitations[CCSD(T)], and in combination with large basis sets. The mixed basis sets, namely augmented correlation-consistent aug-cc-pVQZ for C and O atoms, aug-cc-pCVQZ for Be atom, and an additional (3s3p2d2f1g) set of midbond functions were used. A single global minimum with a depth of -69.21 cm^-1 located at R_e=8.29a₀, θ_e=115.42° is found. And the PES exhibits weak anisotropy. Rovibrational energy level structure of Be-CO complex is investigated. Spectroscopic parameters of the complex are calculated.

Key words: Be-CO complex, potential energy surface, spectrum

CLC Number:

O561.4

HAN Yulong, SUN Hui, SUN Jinfang, ZHANG Yunling, FENG Eryin. Potential Energy Surface and Spectra of Be-CO Complex[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2017, 34(5): 619-625.

References

[1] HUTZLER N R, LU H, DOYLE J M. The buffer gas beam:An intense, cold, and slow source for atoms and molecules[J]. Chemical Reviews, 2012, 112(9):4803-4827.
[2] JOHNSON C,NEWMAN B,BRAHMS N, et al. Zeeman relaxation of cold atomic iron and nickel in collisions with ³He[J]. Physical Review A, 2010, 81(6):062706(1-9).
[3] LI Hongzheng, LIU Xinguo, WANG Yanjie, et al. Stereodynamics study of Li+HF→LiF+H reaction at low energies[J]. Chinese J Comput Phys, 2016,33(1):83-90.
[4] DOYLE J M, FRIEDRICH B, KIM J, et al. Buffer-gas loading of atoms and molecules into a magnetic trap[J]. Physical Review A, 1995, 52(4):R2515-2518.
[5] DULIEU O, GABBANINI C. The formation and interactions of cold and ultracold molecules:New challenges for interdisciplinary physics[J]. Reports on Progress in Physics, 2009, 72(8):086401.
[6] TONG X, WINNEY A H, WILLITSCH S. Sympathetic cooling of molecular ions in selected rotational and vibrational states produced by threshold photoionization[J]. Physical Review Letters, 2010, 105(14):143001(1-4).
[7] TACCONI M, BODO E, GIANTURCO F A. Interaction of NH (X³Σ^-) with Rb and Cs atoms:Similarities and differences from an highly correlated ab initio study[J]. Theoretical Chemistry Accounts, 2007, 117(5-6):649-662.
[8] TACCONI M, GONZALEZ-SANCHEZ L, BODO E, et al. Collisions of NH (Σ^3-) with Rb and Cs at ultralow energies:A quantum study of rotational cooling efficiency[J]. Physical Review A, 2007, 76(3):032702(1-9).
[9] ŻUCHOWSKI P S, HUTSON J M. Prospects for producing ultracold NH₃ molecules by sympathetic cooling:A survey of interaction potentials[J]. Physical Review A, 2008, 78(2):022701(1-9).
[10] BLOKLAND J H, RIEDEL J, PUTZKE S, et al. Producing translationally cold, ground-state CO molecules[J]. The Journal of Chemical Physics, 2011, 135(11):114201(1-6).
[11] MAGNO W C, CAVASSO FILHO R L, CRUZ F C. Two-photon Doppler cooling of alkaline-earth-metal and ytterbium atoms[J]. Physical Review A, 2003, 67(4):043407(1-7).
[12] MALOSSI N, DAMKJæR S, HANSEN P L, et al. Two-photon cooling of magnesium atoms[J]. Physical Review A, 2005, 72(5):051403(1-4).
[13] WERNER H J, KNOWLES P J, LINDH R, et al. MOLPRO, version 2006.1, a package of ab initio programs[CP/OL]. http://seewww.molpro.net,Cardiff.
[14] BOYS S F, BERNARDI F D. The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors[J]. Molecular Physics, 1970, 19(4):553-566.
[15] BUKOWSKI R, SADLEJ J, JEZIORSKI B, et al. Intermolecular potential of carbon dioxide dimer from symmetry-adapted perturbation theory[J]. The Journal of Chemical Physics, 1999, 110(8):3785-3803.
[16] TANG K T, TOENNIES J P. An improved simple model for the van der Waals potential based on universal damping functions for the dispersion coefficients[J]. The Journal of Chemical Physics, 1984, 80(8):3726-3741.
[17] FENG E Y, SUN C Y, YU C H, SHAO, et al. Ab initio potential energy surface and bound states for the Kr-OCS complex[J]. The Journal of Chemical Physics, 2011, 135(12):124301(1-6).
[18] HAN Y L, LI Z, WANG J H, et al. Potential energy surface and spectra prediction for the Mg-CO complex[J]. Acta Phys Sin, 2013, 62(9):093101(1-6).
[19] FENG E Y, ZHANG Y, WANG Z Q, et al. Rovibrational structure of the Xe-CO complex based on a new three-dimensional ab initio potential[J]. The Journal of Chemical Physics, 2009, 130(12):124311(1-7).
[20] FENG E Y, HUANG W Y, CUI Z F, et al. Predicted rovibrational structure of the Ne-LiH complex based on an ab initio potential[J]. Journal of Molecular Structure:THEOCHEM, 2005, 724(1):195-202.
[21] Standard Reference Database[DB/OL].http://webbook.nist.gov/chemistry/.