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CASSCF-Wave Packet ab initio Prediction of Electronic and Vibrational Spectra: Application to the A(2Pi) Reverse Yields X(2Sigma+) Absorption of C2H at 3000 K

机译：CassCF-波包从头算预测电子和振动光谱：应用于a（2pi）反向产率X（2sigma +）吸收C2H在3000 K

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The combination of ab initio calculation of electronic wave functions with a wave packet calculation of the nuclear motion is used, within the Born-Oppenheimer approximation to compute the vibrational and electronic absorption of a polyatomic molecule. A particular virture of this approach is that high as well as low temperature spectra are both calculable. This method is applied to C2H, for which the complete active space self-consistent field (CASSCF) method is used to determine full Born-Oppenheimer potential surfaces. Using the assumption that the A(superscript 2 Pi) yields x (superscript 2 sigmat reverse action) absorption can be written as the sum of the A(superscript 2 A prime) yields x reverse reaction and A (superscript 2 A double prime) yields x reverse reaction absorptions, the spectra are determined to 60/cm resolution at a temperature of 3000 K. As a result of the large thermal bending amplitude at 3000 K, the calculated spectra are broad and have little resolved structure. Two bands are resolvable, one is due to the A(superscript 2 A double prime) yields x reverse reaction absorption and is centered at 5500/cm, while the other is due to A(superscript 2 A prime) yields x reverse reaction absorption is centered at 9500/cm. The dramatic blue shift of the A (superscript 2 A prime) yields x reverse reaction band results from the combination of the large x state thermal bending amplitude and high bending frequency of the A (superscript 2 A prime) yields x reverse reaction state. We also determine the x state pure vibrational absorption spectrum and show it to be much lower intensity than the pure electronic spectrum.

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Reimers, J. R.; Wilson, K. R.; Heller, E. J.; Langhoff, S. R.;
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年度 1986
页码 p.1-17
总页数 17
原文格式 PDF
正文语种 eng
中图分类工业技术;
关键词
Wave functions; Vibrational spectra; Absorption spectra; Molecular vibration; Methyl radicals; Chemical bonds; Amplitude; Bending; Blue(Color); Computations; Electromagnetic radiation; Electronics; High frequency; Low intensity; Low temperature; Polyatomic molecule;

机译：波函数;振动光谱;吸收光谱;分子振动;甲基;化学键;振幅;弯曲;蓝色（彩色）;计算;电磁辐射;电子学;高频;低强度;低温;多原子分子;

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8. CASSCF (Complete Active Space Self Consistent Field) - Wave Packet AB initio Prediction of Electronic and Vibrational Spectra: Application to the (A(to the Second Power Pi) reversible reaction X (to the Second Power Sigma (+))) Absorption of C(2)H at 3000K. [R] . Reimers, J. R., Wilson, K. R., Heller, E. J., 1985

机译：CassCF（完全活动空间自洽场） - 波包aB从头开始预测电子和振动光谱：应用于（a（到第二功率pi）可逆反应X（到第二功率西格玛（+）））C的吸收（2）H为3000K。

CASSCF-Wave Packet ab initio Prediction of Electronic and Vibrational Spectra: Application to the A(2Pi) Reverse Yields X(2Sigma+) Absorption of C2H at 3000 K

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