A theoretical and experimental study of the HPCl radical: the (A)over-tilde(2)A ' -> (X)over-tilde(2)A '' visible emission spectrum

Bramwell MJ.; McDouall JJW.; Whitehead JC.; Rogers DM.

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A theoretical and experimental study of the HPCl radical: the (A)over-tilde(2)A ' -> (X)over-tilde(2)A '' visible emission spectrum

机译：HPCl自由基的理论和实验研究：（A）波浪线（2）A'->（X）波浪线（2）A''可见发射光谱

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We report the first observation of the (A) over tilde (2)A' --> (X) over tilde (2)A " visible emission spectrum of HPCl. The spectrum shows a series of blue-degraded bands with two prominent progressions in the ground state bending vibration. Ab initio calculations are used to help to assign the observed spectrum. The experimentally derived constants are T-0 = 21 305 cm(-1), omega (2)" = 868 cm(-1) omega (2)' = 622 cm(-1) and omega (3)' = 529 cm(-1) compared with calculated values of T-0 = 23 518 cm(-1), omega (2)" = 893 cm(-1) omega (2)' = 670; cm(-1) and omega (3)' = 524 cm(-1). The bending progression results from a substantial change in the bond angle between the ground and electronically excited states from 96 degrees to 118 degrees. (C) 2000 Elsevier Science B.V. All rights reserved. [References: 25]

机译：我们报告了对波浪线（2）A'->（X）在波浪线（2）A“上HPCl的可见发射光谱的首次观察。该光谱显示了一系列蓝色降解的谱带，具有两个突出的进展在基态弯曲振动中。从头算就可以用来分配观察到的光谱。实验得出的常数为T-0 = 21305 cm（-1），omega（2）“ = 868 cm（-1）omega （2）'= 622 cm（-1）和omega（3）'= 529 cm（-1），而计算值T-0 = 23 518 cm（-1），omega（2）“ = 893 cm（ -1）Ω（2）'= 670; cm（-1）和Ω（3）'= 524 cm（-1）。弯曲过程是由基态和电子激发态之间的键角变化引起的96度到118度（C）2000 Elsevier Science BV保留所有权利[参考文献：25]

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《Chemical Physics Letters》 |2000年第6期|共6页
作者
Bramwell MJ.; McDouall JJW.; Whitehead JC.; Rogers DM.;
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正文语种 eng
中图分类物理化学（理论化学）、化学物理学;
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Gaussian-basis sets; Molecular calculations; Chemi-luminescence; 3rd-row atoms; Row atoms; Ga-kr; Transition; Extension;

机译：高斯基集分子计算化学发光第三行原子行原子Ga-kr跃迁扩展;

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1. A theoretical and experimental study of the HPCl radical: the (A)over-tilde(2)A ' -> (X)over-tilde(2)A '' visible emission spectrum [J] . Bramwell MJ., McDouall JJW., Whitehead JC., Chemical Physics Letters . 2000,第5a6期

机译：HPCl自由基的理论和实验研究：（A）波浪线（2）A'->（X）波浪线（2）A''可见发射光谱
2. A theoretical and experimental study of the HPCl radical: the A~(2)A'; -> X~(2)A'' visible emission spectrum [J] . M.J.Bramwell, D.M.Rogers, J.J.W.McDouall, Chemical Physics Letters . 2000,第5a6期

机译：HPCl自由基的理论和实验研究：A〜（2）A'; -> X〜（2）A''可见发射光谱
3. A theoretical and experimental study of the HPCl radical: the A~(2)A'; -> X~(2)A'' visible emission spectrum [J] . M.J.Bramwell, D.M.Rogers, J.J.W.McDouall, Chemical Physics Letters . 2000,第5a6期

机译：HPCl自由基的理论和实验研究：A〜（2）A'; -> X〜（2）A''可见发射光谱
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机译：HBCL自由基电子谱的实验与理论研究

A theoretical and experimental study of the HPCl radical: the (A)over-tilde(2)A ' -> (X)over-tilde(2)A '' visible emission spectrum

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