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The Near Ultraviolet Band System of Singlet Methylene
Journal of Molecular Spectroscopy ( IF 1.4 ) Pub Date : 2001-07-01 , DOI: 10.1006/jmsp.2001.8371
S. N. Yurchenko 1 , Per Jensen , Yan Li , R. J. Buenker , P. R. Bunker
Affiliation  

In a classic paper by G. Herzberg and J. W. C. Johns entitled "The Spectrum and Structure of Singlet CH(2)" (Proc. Roy. Soc. A 295, 107-128 (1966)) the analysis of the &btilde;(1)B(1)<--ã(1)A(1) red absorption band system of CH(2) is discussed in detail for the first time. In addition to that band system the observation of a fragment of a weak near ultraviolet absorption band system is reported. The three observed bands of the system could not be vibrationally assigned or rotationally analyzed but it was pointed out that they probably involve absorption into the second excited singlet state, &ctilde;(1)A(1). We show this supposition to be true here by simulation. In order to simulate the spectrum we have calculated ab initio the &ctilde;-ã and &ctilde;-&btilde; transition moment surfaces and used the MORBID and RENNER program systems with previously determined potential energy surfaces for the ã, &btilde;, and &ctilde; states in a calculation of the energy levels and wavefunctions. We find that the three bands seen by Herzberg and Johns are part of the &ctilde;<--(ã/&btilde;) system but that all of the bands of the system above about 31 000 cm(-1) are missing as a result of &ctilde; state predissociation. We vibrationally assign the bands but the weakness of the spectrum, and the presence of perturbations, make it impossible for us to analyze the rotational structure fully. Further experimental and theoretical studies are suggested. Copyright 2001 Academic Press.

中文翻译:

单线态亚甲基的近紫外波段系统

在 G. Herzberg 和 JWC Johns 题为“The Spectrum and Structure of Singlet CH(2)”(Proc. Roy. Soc. A 295, 107-128 (1966))的经典论文中,对 &btilde;(1) 的分析首次详细讨论了CH(2)的B(1)<--ã(1)A(1)红色吸收带系统。除了该波段系统之外,还报告了对弱近紫外吸收波段系统碎片的观察。系统的三个观察到的带无法进行振动分配或旋转分析,但指出它们可能涉及吸收到第二个激发单线态,&ctilde;(1)A(1)。我们在这里通过模拟证明这个假设是正确的。为了模拟频谱,我们从头计算了 &ctilde;-ã 和 &ctilde;-&btilde; 过渡矩面,并使用 MORBID 和 RENNER 程序系统,其中预先确定了 ã、&btilde; 和 &ctilde; 的势能面。能级和波函数的计算中的状态。我们发现 Herzberg 和 Johns 看到的三个波段是 &ctilde;<--(ã/&btilde;) 系统的一部分,但结果是该系统在大约 31 000 cm(-1) 以上的所有波段都丢失了的 状态预分离。我们振动地分配了波段,但光谱的弱点和扰动的存在使我们无法完全分析旋转结构。建议进行进一步的实验和理论研究。版权所有 2001 学术出版社。能级和波函数的计算中的状态。我们发现 Herzberg 和 Johns 看到的三个带是 &ctilde;<--(ã/&btilde;) 系统的一部分,但结果是该系统的所有约 31 000 cm(-1) 以上的带都丢失了的 状态预分离。我们振动地分配了波段,但光谱的弱点和扰动的存在使我们无法完全分析旋转结构。建议进行进一步的实验和理论研究。版权所有 2001 学术出版社。能级和波函数的计算中的状态。我们发现 Herzberg 和 Johns 看到的三个波段是 &ctilde;<--(ã/&btilde;) 系统的一部分,但结果是该系统在大约 31 000 cm(-1) 以上的所有波段都丢失了的 状态预分离。我们振动地分配了波段,但光谱的弱点和扰动的存在使我们无法完全分析旋转结构。建议进行进一步的实验和理论研究。版权所有 2001 学术出版社。状态预分离。我们振动地分配了波段,但光谱的弱点和扰动的存在使我们无法完全分析旋转结构。建议进行进一步的实验和理论研究。版权所有 2001 学术出版社。状态预分离。我们振动地分配了波段,但光谱的弱点和扰动的存在使我们无法完全分析旋转结构。建议进行进一步的实验和理论研究。版权所有 2001 学术出版社。
更新日期:2001-07-01
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