JMP  Vol.6 No.13 , October 2015
Ab-Initio Calculations of 27 Electronic States of the BP+ Ion-Molecule
ABSTRACT
The theoretical investigation of the potential energy curves, in the representation 2s+1Λ(+/-), of the 27 low-lying Doublet and Quartet electronic states of the BP+ molecular ion has been performed with the methods in quantum chemistry, the Complete Active Space Self Consistent Field (CASSCF) and the Multireference Configuration Interaction (MRCI) calculations. The harmonic vibrational frequency ωe, the inter-nuclear distance at equilibrium Re, the rotational constant Be, the electronic energy with respect to the minimum ground state energy Te, and the permanent dipole moment have also been calculated. Twenty-three new electronic states have been investigated here for the first time. The comparison between the values of the present work and those available in the literature for several electronic states shows a good agreement. These investigated data can be a conducive to further work on BP+ molecular ion in both experimental and theoretical research.

Cite this paper
Mansour, M. , El-Kork, N. and Korek, M. (2015) Ab-Initio Calculations of 27 Electronic States of the BP+ Ion-Molecule. Journal of Modern Physics, 6, 1781-1788. doi: 10.4236/jmp.2015.613180.
References
[1]   Stewart, J.J. (1990) MOPAC: A Semiempirical Molecular Orbital Program. Journal of Computer-Aided Molecular Design, 4, 1-103.
http://dx.doi.org/10.1007/BF00128336

[2]   Zhu, Z.H. and Yu, H.G. (1997) Molecular Structure and Molecular Potentialenergy Function. Science Press, Beijing, 99, 102, 113.

[3]   Gingerich, K.A. and Piacente, V. (1971) Gaseous Phosphorus Compounds. IV. Thermodynamic Study of Gallium Monophosphide with a Mass Spectrometer and Dissociation Energy of Aluminum Diphosphide. The Journal of Chemical Physics, 54, 2498-2503.
http://dx.doi.org/10.1063/1.1675206

[4]   Boldyrev, A.I. and Simons, J. (1993) Ab Initio Study of Low-Lying Electronic States of XP (X = Li-B, Na-Si). The Journal of Physics Chemistry, 97, 6149-6154.
http://dx.doi.org/10.1021/j100125a011

[5]   Boldyrev, A.I., Gonzales, N. and Simons, J. (1994) Periodicity and Peculiarity in 120 First- and Second-Row Diatomic Molecules. Journal of Physics Chemistry, 98, 9931-9944.
http://dx.doi.org/10.1021/j100091a001

[6]   Gan, Z.T., Grant, D.J., Harrison, R.J. and Dixon, D.A. (2006) The Lowest Energy States of the Group-IIIA - Group- VA Heteronuclear Diatomics: BN, BP, AlN, and AlP from Full Configuration Interaction Calculations. The Journal of Chemical Physics, 125, Article ID: 124311.
http://dx.doi.org/10.1063/1.2335446

[7]   Chan, G.K.L. and Handy, N.C. (2000) An Extensive Study of Gradient Approximations to the Exchange-Correlation and Kinetic Energy Functionals. The Journal of Chemical Physics, 112, 5639-5653.
http://dx.doi.org/10.1063/1.481139

[8]   Bruna, P.J. and Grein, F. (2001) Electron-Spin Magnetic Moment (g Factor) of X2Σ+ Diatomic Radicals MX(±) with Nine Valence Electrons (M = Be, B, Mg, Al; X = N, O, F, P, S, Cl). An ab Initio Study. The Journal of Physical Chemistry A, 105, 3328-3339.
http://dx.doi.org/10.1021/jp003557+

[9]   Burrill, S. and Grein, F. (2005) Structure and Bonding of III/V Compounds X2Y2, with X = B, Al, Ga, and Y = N, P, As. Journal of Molecular Structure: THEOCHEM, 757, 137-142.
http://dx.doi.org/10.1016/j.theochem.2005.09.017

[10]   Qu, Y., Ma, W., Bian, X., Tang, H. and Tian, W. (2006) Electronic Structure and Stability of BP Clusters: Theoretical Calculations for (BP)n (n = 2 - 4). International Journal of Quantum Chemistry, 106, 960-967.
http://dx.doi.org/10.1002/qua.20818

[11]   [11] Linguerri, R., Komiha, N., Oswald, R., Mitrushchenkov, A. and Rosmus, P. (2008) Electronic States of BP, BP+, BP-, B2P2. Chemical Physics, 346, 1-7.
http://dx.doi.org/10.1016/j.chemphys.2008.01.012

[12]   Guo, Y.-W., Zhang, X.-M., Liu, Y.-L. and Liu, Y.-F. (2013) Investigation on the Potential Energy Curves and Spectroscopic Properties of the Low-Lying Excited States of BP. Acta Physica Sinica, 62, Article ID: 193301.

[13]   Wang, W.B., Yu, K., Zhang, X.M. and Liu, Y.F. (2014) Ab Initio Calculation of the Potential Energy Curves and Spectroscopic Properties of BP Molecule. Acta Physica Sinica, 63, Article ID: 073302.

[14]   Shinsuke, H. (2008) Theoretical Study of Electronic Structure and Spectroscopy of Molecules Containing Metallic Atoms. PhD Thesis, Université Paris-Est, Paris.
https://tel.archives-ouvertes.fr/tel-00462184

[15]   Werner, H.J. and Knowles, P.J. (1988) An Efficient Internally Contracted Multiconfiguration-Reference Configuration Interaction Method. The Journal of Chemical Physics, 89, 5803-5814.
http://dx.doi.org/10.1063/1.455556

[16]   Langhoff, S.R. and Davidson, E.R. (1974) Configuration Interaction Calculations on the Nitrogen Molecule. International Journal of Quantum Chemistry, 8, 61-72.
http://dx.doi.org/10.1002/qua.560080106

[17]   Richartz, A., Buenker, R.J. and Peyerimhoff, S.D. (1978) Ab Initio MRD-CI Study of Ethane: The 14 - 25 eV PES Region and Rydberg States of Positive Ions. Chemical Physics, 28, 305-312.
http://dx.doi.org/10.1016/0301-0104(78)80007-X

[18]   Werner, H.J., Knowles, G., Peter, J., Kinizia, G., Frederick, R. and Schütz, M. (2012) Molpro: A General-Purpose Quantum Chemistry Program Package. Wiley Interdisciplinary Reviews: Computational Molecular Science, 2, 242-253.
http://dx.doi.org/10.1002/wcms.82

[19]   Allouche, A.R. (2011) Gabedit—A Graphical User Interface for Computational Chemistry Softwares. Journal of Computational Chemistry, 32, 174-182.
http://dx.doi.org/10.1002/jcc.21600

[20]   Knowles, P.J. and Werner, H.-J. (1988) An Efficient Method for the Evaluation of Coupling Coefficients in Configuration Interaction Calculations. Chemical Physics Letters, 145, 514-522.
http://dx.doi.org/10.1016/0009-2614(88)87412-8

[21]   Werner, H.J., Knowles, P.J., Lindh, R., Manby, F.R., Schütz, M., Celani, P., Korona, T., Rauhut, G., Amos, R.D., Bernhardsson, A., Berning, A., Cooper, D.L., Deegan, M.J.O., Dobbyn, A.J., Eckert, F., Hampel, C., Hetzer, G., Lloyd, A.W., McNicholas, S.J., Meyer, W., Mura, M.E., Nicklass, A., Palmieri, P., Pitzer, R., Schumann, U., Stoll, H., Stone, A.J., Tarroni, R. and Thorsteinsson, T. (2006) MOLPRO, a Package of ab-Initio Programs.

[22]   Wang, X.-Y. and Ding, S.-L. (2004) Constructing Potential Energy Surface of Tetratomic Molecules Using Lie Algebra. Acta Physica Sinica, 2, 17.

[23]   Han, H.-X., Peng, Q., Wen, Z.-Y. and Wang, Y.-B. (2005) Local Potential Energy Surface Analytical S2O and Vibrational Spectra of Molecules. Acta Physica Sinica, 54, 78-84.
http://www.cqvip.com/qk/94684x/200501/11794915.html

 
 
Top