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Interpretation of electron spectra. III. Spectra of formamide, studied with HAM/3

✍ Scribed by E. Lindholm; G. Bieri; L. Åsbrink; C. Fridh

Publisher
John Wiley and Sons
Year
1978
Tongue
English
Weight
211 KB
Volume
14
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

The molecular spectra of formamide (HCONH~2~) are interpreted by the use of the new semiempirical method HAM/3. Very good agreement with experiments can be obtained for the calculation of all valence ionization energies as well as for the (negative) electron affinity. In addition, the calculated excitation energies allow an unambiguous interpretation of the UV spectrum, for which previously different ordering of the triplet ^3^ππ* and ^3^__n__π* transitions have been suggested.

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Electronic structure of TCNQ, studied wi
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## Abstract The electronic structure of tetracyanoquinodimethane (TCNQ) is calculated using the new semiempirical method HAM/3. The calculated photoelectron spectrum is in reasonable agreement with the measured spectrum. The excitation energies are obtained directly in HAM as the differences of the

Triplet states of the amide group. Trapp
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✍ Ralph H. Staley; Lawrence B. Harding; W.A. Goddard III; J.L. Beauchamp 📂 Article 📅 1975 🏛 Elsevier Science 🌐 English ⚖ 385 KB

Trapped electron (TE) spectra arc obtnincd using ion cyclotron rcsonancc dctcction of scavenged electrons. The lowest singlet-triplet trxWtions, 3(n-rr\*)T in formamide (HCONH2) and N,N-dimcthyl formamidc (HCONhtc2) ax found at vertical energies of 5.30 and 5.00 cV, respcctivcly. An unresolved band