Variable temperature photoelectron spectroscopy. The adiabatic ionization potential of the iodine molecule

1973 ◽  
Vol 19 (4) ◽  
pp. 480-482 ◽  
Author(s):  
B.R. Higginson ◽  
D.R. Lloyd ◽  
P.J. Roberts
Keyword(s):  
Ionization Potential ◽  
Photoelectron Spectroscopy ◽  
Variable Temperature ◽  
Iodine Molecule ◽  
Adiabatic Ionization Potential

Article

1998 ◽  
Vol 76 (2) ◽  
pp. 221-227
Author(s):  
Heidi M Muchall ◽  
Nick H Werstiuk ◽  
Biswajit Choudhury
Keyword(s):  
Ionization Potential ◽  
Photoelectron Spectroscopy ◽  
Quantum Chemical ◽  
Lone Pair ◽  
Basis Sets ◽  
Eigenvalues And Eigenvectors ◽  
Adiabatic Ionization Potential ◽  
Experimental Values ◽  
Ab Initio Hf ◽  
First Ionization Potential

Photoelectron (PE) spectra of two stable carbenes 7 and 8 have been recorded and the spectra have been interpreted with the aid of eigenvalues and eigenvectors taken from Becke3LYP calculations. For the carbene series 6-8, the lone pair on the carbene carbon atom is the HOMO. The first adiabatic ionization potential (IP) of eight electronically quite different carbenes has been calculated using semiempirical PM3 and ab initio HF, Becke3LYP, and Becke3PW91 methods (3-21G(*) and 6-31+G* basis sets) as well as the CBS-4 model. For the first vertical IP, the HAM/3, Becke3LYP, and Becke3PW91 methods have been employed. CBS-4 and DFT calculations show excellent agreement with experimental values. Considering both accuracy and speed, the method of choice for the prediction of first ionization potentials of carbenes seems to be Becke3LYP/6-31+G*//Becke3LYP/3-21G(*).Key words: carbenes, electronic structure, first ionization potential, photoelectron spectroscopy, quantum chemical calculations.

Tautomerism of pyrazoline-5-thione and triazoline-5-thione studied by variable temperature photoelectron spectroscopy

1983 ◽  
Vol 61 (6) ◽  
pp. 1197-1203 ◽  
Author(s):  
Claude Guimon ◽  
Geneviève Pfister-Guillouzo ◽  
Mlkael Begtrup
Keyword(s):  
Gaseous Phase ◽  
Photoelectron Spectroscopy ◽  
Variable Temperature ◽  
Thermal Isomerization ◽  
Photoelectron Spectra ◽  
Planar Form ◽  
Mndo Calculations

Photoelectron spectra at variable temperatures demonstrate that the rate of thermal isomerization of pyrazoline-5-thione (1a) into methylthiopyrazole(s) in the gaseous phase is metal catalysed. Similar isomerizations of triazolethione (2a and 3a) are at best only slightly so.Furthermore, photoelectron spectra and MNDO calculations show that gaseous methylthiopyrazoles (1b and 1c) and methylthiotriazoles (2b and 2c) exist predominantly in planar form for the b isomer and in nonplanar form for the c isomer. The ΔH0 for the rotameric equilibria is 2.7–4.2 kJ•mol−1.

The first adiabatic ionization potential of Ar2

1997 ◽  
Vol 107 (24) ◽  
pp. 10819-10822 ◽  
Author(s):  
R. Signorell ◽  
A. Wüest ◽  
F. Merkt
Keyword(s):  
Ionization Potential ◽  
Adiabatic Ionization Potential

Cycloalkylidenselenoketene durch Pyrolyse von 1,2,3-Selenadiazolen — Untersuchungen mit der temperaturabhängigen PE-Spektroskopie und Matrix-IR-Spektroskopie [1]

1984 ◽  
Vol 39 (11) ◽  
pp. 1536-1540 ◽  
Author(s):  
Reinhard Schulz ◽  
Armin Schweig
Keyword(s):  
Liquid Phase ◽  
Ir Spectroscopy ◽  
Ir Spectra ◽  
Gas Phase ◽  
Photoelectron Spectroscopy ◽  
Variable Temperature ◽  
Matrix Ir Spectroscopy

Abstract The gas-phase pyrolysis of cyclohexeno-1,2,3-selenadiazole and cycloocteno-1,2,3-selenadiazole has been investigated by variable temperature photoelectron spectroscopy and matrix IR spectroscopy. The ring contracted, highly reactive products cyclopentylidenselenoketene (cyclopentylidenmethanselone) and cycloheptylidenselenoketene (cycloheptylidenmethanselone) - which had not been found in liquid phase thermolysis experiments - have been detected. Additionally HeI photoelectron and IR spectra of analogous ketenes and thioketenes are presented for comparative reasons.

Electronic Levels of Methyl Amines by Photoelectron Spectroscopy and an i.n.d.o. Calculation

1971 ◽  
Vol 49 (7) ◽  
pp. 1135-1136 ◽  
Author(s):  
A. B. Cornford ◽  
D. C. Frost ◽  
F. G. Herring ◽  
C. A. McDowell
Keyword(s):  
Binding Energy ◽  
Ionization Potential ◽  
Photoelectron Spectroscopy ◽  
Lone Pair ◽  
Ionization Potentials ◽  
The One ◽  
First Ionization Potential

The ionization potentials of the methyl amines down to 20 eV binding energy, have been determined by photoelectron spectroscopy, and are compared with those predicted by i.n.d.o.-l.c.a.o.-s.c.f. theory. The first ionization potential for each compound refers to the removal of an electron from the lone pair, and is shown to be the one most affected by the inclusion of one center repulsion integrals in the i.n.d.o. calculations.

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