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Electric dipole moment function and line intensities for the ground state of carbon monxide

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Chinese Physics B 2015年第8期24卷 261-270页

作者：陈华君吴杰刘浩程新路 Institute of Atomic and Molecular Physics Sichuan University Science and Technology on Optical Radiation Laboratory

An accurate electric dipole moment function(EDMF) is obtained for the carbon monoxide(CO) molecule(X1+Σ)by fitting the experimental rovibrational transitional moments. Additionally, an accurate ab initio EDMF is found using the highly accurate, multi-reference averaged coupled-pair functional(ACPF) approach with the basis set, aug-cc-p V6 Z, and a finite-field with ±0.005 a.u.(The unit a.u. is the abbreviation of atomic unit). This ab initio EDMF is very consistent with the fitted ones. The vibrational transition matrix moments and the Herman–Wallis factors, calculated with the Rydberg–Klein–Rees(RKR) potential and the fitted and ab initio EDMFs, are compared with experimental measurements. The consistency of these line intensities with the high-resolution transmission(HITRAN) molecular database demonstrates the improved accuracy of the fitted and ab initio EDMFs derived in this work.

关键词： electric dipole moment vibrational transition matrix moments Herman–Wallis factors line intensities

Rotational analysis and line intensities of the HCO ~2A′-~2A′3_1~1 band at 296 K

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Chinese Physics B 2010年第9期19卷 339-343页

作者：刘艳红杜晓峰程新路 Institute of Atomic and Molecular Physics Sichuan University

This paper computes the rotational energy levels of the HCO B^2A＇-X^2A＇31^1 transition, especially, the higher values of the rotational quantum numbers NKa Kc and Ka, with the rotational constants which are obtained via B3LYP method with 6-311G basis set, and the results show that the calculated frequencies using the computed vibration-rotation energy levels are in reasonable agreement with the data from the experiment. Meanwhile, the line intensities of HCO are first reported, the results are of significance for the studying HCO.

关键词： rotational energy levels line intensities vibration-rotation energy level frequency

Study on high-temperature spectra of asymptotic asymmetric-top radical SiO_2

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Chinese Physics B 2010年第4期19卷 208-212页

作者：伍冬兰曾学锋谢安东万慧军 College of Mathematics and Physics Jinggangshan Normal University

Total internal partition sums are calculated in the product approximation at temperatures up to 6000K for the asymptotic asymmetric-top SiO2 molecule. The rotational partition function and the vibrational partition function are calculated with the rigid-top model and in the harmonic oscillator approximation, respectively. Our values of the total internal partition sums are consistent with the calculated value in the Gaussian program within $-0.137$% at 296K. Using the calculated partition functions and the rotationless transition dipole moment squared as a constant, we calculate the line intensities of 001--000 band of SiO2 at normal, medium and high temperatures. Simulated spectra of the 001--000 band of the asymptotic asymmetric-top SiO2 molecule at 2000, 5000 and 6000K are also obtained.

关键词： asymptotic asymmetric-top molecule line intensities partition functions high temperature spectra

Study on High-Temperature Spectra of Asymptotic Asymmetric-Top Molecule O_3

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Communications in Theoretical Physics 2008年第8期50卷 481-485页

作者： SONG Xiao-Shu GUO Yun-Dong LING-HU Rong-Feng Lv Bing CHENG Xin-Lu YANG Xiang-Dong School of Physics and Chemistry Guizhou Normal University Guiyang 550001 China Institute of Atomic and Molecular Physics Sichuan University Chengdu 610065 China Department of Physics Neijiang Teacher＇s College Neijiang 641112 China

The line intensities of 001-000 transition of the asymptotic asymmetric-top Oa molecule at several temperatures are calculated by directly calculating the partition functions and regarding the rotationless transition dipole moment squared as a constant. The calculated values of the total internM partition sums （TIPS） are consistent with the data of HITRAN database with -0.61% at 296 K. The calculated line intensity data at 500 K and 3000 K are also in excellent agreement with the data in HITRAN database with less than 0.659% and 5.458% at 500 K and 3000 K, which provide a strong support for the calculations of partition function and fine intensity at high temperature. Then we extend the calculation to higher temperatures. The line intensities and simulated spectra of v3 band of the asymptotic asymmetric-top O3 molecule at 4000 and 5000 K are reported. The results are of significance for the studying of the molecular high-temperature spectrum including experimental measurements and theoretical calculations.

关键词： asymptotic asymmetric-top molecule line intensities partition functions high temperature spectrum

High Temperature Spectrum for v3 Band of Carbon Dioxide

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Communications in Theoretical Physics 2007年第5期47卷 892-896页

作者： SONG Xiao-Shu YANG Xiang-Dong GUO Yun-Dong WANG Jun CHENG Xin-Lu LING-HURong-Feng Institute of Atomic and Molecular Physics Sichuan University Chengdu 610065 China School of Physics and Chemistry Guizhou Normal University Guiyang 550001 China

The total internal partition sums （TIPS） are calculated at the temperature up to 6000 K for 12 C16 02. Using the calculated partition functions, we produce the line intensities of v3 band of 12C1602 at several high temperatures. The results show that the calculated line intensities are in very good agreement with those of HITRAN database at the temperature up to 3000 K, which provides a strong support for the calculations of TIPS and line intensities at high temperature. Then the calculation is extended to further high temperature, and the simulated spectra of u3 band of 12C1602 at 5000 and 6000 K are reported.

关键词： partition functions carbon dioxide line intensities high temperature

Revising the H_(2)^(16)O line-shape parameters around 1.1μm based on the speed-dependent Nelkin–Ghatak profile and the Hartmann–Tran profile

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Chinese Physics B 2023年第12期32卷 305-311页

作者：张惠郑健捷刘强朱文越钱仙妹江贵生查申龙张启磊马宏亮 School of Electrical Engineering and Intelligent Manufacturing Anqing Normal UniversityAnqing 246133China Key Laboratory of Atmospheric Optics Anhui Institute of Optics and Fine MechanicsHFIPSChinese Academy of SciencesHefei 230031China Advanced Laser Technology Laboratory of Anhui Province Hefei 230037China

Accurate spectroscopic data for H_(2)^(16)O in the 1.1μm region are particularly important for the study of Earth's *** pure water vapor molecular spectra were measured based on direct laser absorption spectroscopy using a narrow line-width external cavity diode laser combined with a high-precision Fabry-Pérot etalon.A total of 31 H_(2)^(16)O transitions were studied for the first time by using the speed-dependent Nelkin-Ghatak profile and the Hartmann-Tran *** an accurate line-shape analysis,we obtained the line intensities and the self-broadening coefficients,and they are compared with the available data reported in the HITRAN 2016 database and the HITRAN 2020 ***,we obtained information on the influence of Dicke narrowing,as well as the correlations between Dicke narrowing and speed dependence,and of speed-dependent effects.

关键词： pure water vapor molecule the speed-dependent Nelkin–Ghatak profile the Hartmann–Tran profile line intensities