Spectral Constants and ab Initio Potential Energy Curves of POX(X=1,2)

doi:10.19596/j.cnki.1001-246x.7797

Abstract

Abstract: Many methods are used to optimize possible ground state structures of PO、PO₂ with multi-basis set. It was found that DFT method is the most suitable for calculation of PO,PO₂. For PO free radical, M-S potential energy functional constants are calculated with 6-311G(3df). For PO₂ free radical, equilibrium structure, harmonic frequency, dissociation energy and force constant are calculated with 6-311+G(3df). Potential energy functions of PO₂ are derived from many-body expansion theory. It was pointed out that there is a saddle point in reaction kinetics O+PO→OPO, and a stable PO₂ molecule could be formed as O atom with energy surpassing 0.55 eV. A stable PO₂ molecule could be formed through two equivalent channels over barrier.

Key words: PO, PO₂, spectral constant, ab initio, potential energy curve

CLC Number:

O561.1

HAN Xiaoqin, XIAO Xiajie. Spectral Constants and ab Initio Potential Energy Curves of PO_X(X=1,2)[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2019, 36(1): 106-112.

References

[1] ZHU Z H, YU H G. Molecular structure and molecular potential energy function[M]. Beijing:Science Press, 1997:102.
[2] HAN X Q, XIAO X J, LIU Y F. The ab initio and potential energy curve of OH、OCl and HOCl(1A')[J]. Acta Phys Sin, 2012, 61(16):163101(1-7).
[3] MORRISON M A, SUN Weiguo. Computational methods for electron-molecule collisions[M]. HUO W M, GIANTURCO F A eds. New York:Plenum, 1995.
[4] HUBER K P, HERZBERG G. Molecular spectrum and molecular structure (IV)[M]. New York:Van Nostrand, 1979.
[5] CAI Z L, GERHARD H, ROBERT B. Ab initio study of the electronic spectrum of the PO₂ radical[J]. Chem Phys Letts, 1996, 255:350-356.
[6] LESTE A, ROBERT W. Matrix reactions of oxygen atoms with P₄. Infrared spectra of P₄O, P₂O, PO and PO₂[J]. J Am Chem Soc, 1988, 110:5605-5611.
[7] BREWER L, ROSENBIATT G. Dissociation energies of gaseous metal dioxides[J]. Chem Rev, 1961,61:257-263.
[8] DROWART B J, MYERS C E, SZWAR R, VANDER A A. Determination by the mass spectrometric Knudsen cell method of the atomization energies of the molecules PO and PO₂[J]. J Chem Soc Faraday Trans,1972, 68:1749-1757.
[9] LAWRENCE L, LOHR. A theoretical study of the gaseous oxides phosphorus dioxide (PO₂) and phosphorus monoxide (PO), their anions, and their role in the combustion of phosphorus and phosphine[J]. J Phys Chem, 1984, 88:5569-5574.
[10] KAWAGUCHI K, SAITO S, HIRTOA E, OHASHI N. Far-infrared laser magnetic resonance detection and microwave spectroscopy of the PO₂ radical[J]. J Chem Phys, 1985, 82:4893-4902.
[11] ROBERT W, MATTHEW M. Ledrews absorption spectra of the phosphorus oxide (PO₂ and PO₃) radicals in solid argon[J]. J Phys Chem, 1989, 93:126-129.
[12] STEPHEN A, JARRETT S, LAN H H, Lan R G. Ab initio calculations of the structure and infrared spectrum of PO₂, P₂O and P₄O[J]. Chem Phys, 1990, 140:27-33.
[13] QIAN H B, DAVIES P B, AHMAD I K, HAMILTON P A. Detection of the infrared laser spectrum of the PO₂ radical in the gas phase[J]. Chem Phys Lett,1995, 235:255-259.
[14] MICHAEL A L, KRISTIAN J H, PAUL B D. Infrared diode laser spectroscopy of the ν₃ fundamental band of the PO₂ free radical[J]. J Mole Spect, 2011, 269:61-76.
[15] ZENG H, ZHAO J. Theoretical study of structure and analytic potential energy function for the ground state of PO₂ molecule[J]. Chinese Phys B, 2012, 21:078202
[16] SHI D H, LIU H, SUN J F, ZHU Z L, LIU Y F. Investigations on molecular structure and analytic potential energy function of the AsH(X³Σ^-) and AsH₂(C₂_v,X²B₁) radicals[J]. Acta Phys Sin, 2010.59:227-233.
[17] QI C H, WANG M S, YANG C L, XU Q. Theoretical study of spectroscopic constants and anharmonic force field of PO₂ free radical[J]. J Atom Mol Phy, 2014.31:371-376.
[18] ZHU Z H. Atomic and molecular reaction static[M]. Beijing:Science Press, 1996:156.
[19] ALFREDO A, MIGUEL P. A new functional form to obtain analytical potentials of triatomic molecules[J].J Chem Phys,1992,96:1265-1275.
[20] FRANCISCC J. An ab initio study of the structure and stability of Cl-HOCl anionic complex[J]. Chem Phys Lett,1996,260:485-491.
[21] HAN X Q, JIANG L J, LIU Y F. The structure and potential energy function of MgB and MgB₂(¹A₁)[J]. Acta Phys Sin, 200959:1000.
[22] XIAO X J, HAN X Q, LIU Y F. The structure and potential energy function of XF₂(X=B,N) molecular ground state[J]. Acta Phys Sin, 2011, 60:063102.

Spectral Constants and ab Initio Potential Energy Curves of PO_X(X=1,2)

RichHTML

PDF

Knowledge

Abstract

Cite this article

share this article

References

Related Articles 15

Recommended Articles

Metrics

Authors

Reviewers

Journal Online

About Journal

[1]	Zhonghong XI, Yongzhen ZHAO. Nonlinear Dynamics in A Dipole Bose-Einstein Condensate Induced by A Circular Moving Potential [J]. Chinese Journal of Computational Physics, 2022, 39(6): 744-750.
[2]	Shenlang YAN, Shaohui XIANG, Mengqiu LONG. Spin Transport Properties of Zigzag Graphene Nanoribbon Junctions [J]. Chinese Journal of Computational Physics, 2022, 39(6): 751-756.
[3]	Liubin ZHANG, Yanguang SHAN, Zhicheng RONG. Single Bubble Dynamics in Pool Boiling Under Uniform Electric Field: LBM Simulation [J]. Chinese Journal of Computational Physics, 2022, 39(5): 537-548.
[4]	Jiaxin LIU, Lin ZHENG, Beihao ZHANG. Entropy Generation in Double-diffusive Natural Convection in a Square Porous Enclosure: Lattice Boltzmann Method [J]. Chinese Journal of Computational Physics, 2022, 39(5): 549-563.
[5]	Zheng GAO, Yanli ZOU, Junwan HU, Gaohua YAO, Tanghuimei LIU. Coupling Strength Allocation Strategy in Power Grids Based on Complex Network Theory [J]. Chinese Journal of Computational Physics, 2022, 39(5): 579-588.
[6]	Wenting WANG, Huijin YIN, Junxing PAN, Jinjun ZHANG. Computer Simulation of Photomask-induced Self-assembly of Polymer/Nanoparticle Blends [J]. Chinese Journal of Computational Physics, 2022, 39(5): 598-608.
[7]	Liyuan WU, Suying ZHANG. Ground State of Bose-Einstein Condensates in a Spin-dependent Optical Lattice [J]. Chinese Journal of Computational Physics, 2022, 39(5): 617-623.
[8]	Wumaierjiang NAIPISAI, Haokui YAN, Abulimiti BUMALIYA, Danqi WANG, Mei XIANG, Huan AN. Spectrum and Dissociation Characteristics of CHBr₃ Molecule Under External Electric Fields [J]. Chinese Journal of Computational Physics, 2022, 39(5): 624-630.
[9]	Pin-liang LIN, Huan-huan FENG, Yu-hong DONG. Analysis of Flow Field Around a Cylinder with Porous Media Layer [J]. Chinese Journal of Computational Physics, 2022, 39(4): 418-426.
[10]	Yanli ZOU, Shuyi TAN, Xinyan LIU, Shaoze ZHANG, Haoqian LI. Power System Critical Node Identification Based on Subnetwork Partition [J]. Chinese Journal of Computational Physics, 2022, 39(3): 361-370.
[11]	Yingdong LU, Duqu WEI. Power System Chaos Prediction Based on DLSTM with Genetic Attention Mechanism [J]. Chinese Journal of Computational Physics, 2022, 39(3): 371-378.
[12]	Ying CAI, Cunbo ZHANG, Xu LIU, Zhengfeng FAN, Yuanyuan LIU, Xiaowen XU, Aiqing ZHANG. A Parallel SN Method for Neutron Transport Equation in 2-D Spherical Coordinate [J]. Chinese Journal of Computational Physics, 2022, 39(2): 143-152.
[13]	Hualong YU, Shiyu WANG, Jiachen WU. Analysis of Optical Power Limit of Injection Fiber for Long Distance Transmission of High Power Laser in Single Mode Fiber [J]. Chinese Journal of Computational Physics, 2022, 39(2): 173-178.
[14]	Mengying SUN, Ming MA, Hailong GUO, Mengjun YAO, Meng XU, Ying ZHANG. FTM Numerical Simulation of Point Heat Source in Marangoni Without Gravity [J]. Chinese Journal of Computational Physics, 2022, 39(2): 191-200.
[15]	Jian PAN, Zhaoli GUO, Songze CHEN. A Compound Neural Network for Learning Partial Differential Equations from Noisy Data [J]. Chinese Journal of Computational Physics, 2022, 39(2): 223-232.