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Modeling Photo-dissociation Dynamics of HBr+ by Vibrational Wave-packet Formalism
Chandan Kumar Mondal*,Bikram Nath
Author NameAffiliationE-mail
Chandan Kumar Mondal* Department of Chemistry, Physical Chemistry Section, Jadavpur University, Kolkata 700032, India pcckm@yahoo.co.in 
Bikram Nath Department of Chemistry, Physical Chemistry Section, Jadavpur University, Kolkata 700032, India  
Abstract:
Photo dissociation dynamics of diatomic molecular ion HBr+ interacting with ultra fast laser pulses of different envelop function has been presented both in zero and non zero temperature environment. The calculations pertain primarily to the ground electronic state of the molecular ion HBr+. The used potential of HBr+ is calibrated with the help of the ab initio theoretical calculation at the CCSD/6-311++G(3df, 2pd) level and then fitted with appropriate Morse parameters. The numerical bound states vibrational eigenvalues obtained by the time independent Fourier Grid Hamiltonian method have been compared with analytical values of the fitted Morse potential. The effect of temperature, pulse envelops function, and light intensity on the dissociation process has been explored.
Key words:  Photo-dissociation, Thermal effect, Fourier Grid Hamiltonian method, Pulse envelop function, Bichromatic field
FundProject:
振动波包法模拟氢溴酸光解离动力学
Chandan Kumar Mondal*,Bikram Nath
摘要:
研究了在零度和非零度时的双原子分子离子HBr+在不同包络函数的超快激光脉冲作用下的光解离动力学. 主要计算了HBr+电子基态时的参数. 利用从头算理论在CCSD/6-311++G(3df,2pd)水平计算了HBr+的势能值,用Morse参数模拟后,与非依时傅立叶格点哈密顿方法获得的束缚态振动能量本征值进行比较. 另外,探索了温度、脉冲包络函数和光强度对光解离过程的影响.
关键词:  光解离,温度效应,傅立叶格点哈密顿方法,脉冲包络函数,双色场
DOI:10.1088/1674-0068/25/03/269-276
分类号: