Arsenic monofluoride (AsF, 3Σ): Dissociation enthalpy, ionization potential, electron affinity, dipole moment, spectroscopic constants, and ideal gas thermodynamic functions from a Hartree‐Fock molecular orbital investigation

1973 ◽  
Vol 59 (12) ◽  
pp. 6495-6501 ◽  
Author(s):  
P. A. G. O'Hare ◽  
Alicia Batana ◽  
Arnold C. Wahl
Keyword(s):  
Dipole Moment ◽  
Ionization Potential ◽  
Molecular Orbital ◽  
Thermodynamic Functions ◽  
Electron Affinity ◽  
Ideal Gas ◽  
Spectroscopic Constants ◽  
Hartree Fock ◽  
Dissociation Enthalpy

Introduction

2003 ◽  
Author(s):  
Toshiaki Enoki ◽  
Morinobu Endo ◽  
Masatsugu Suzuki
Keyword(s):  
Electronic Structure ◽  
Charge Transfer ◽  
Ionization Potential ◽  
Molecular Orbital ◽  
Electron Affinity ◽  
Basic Unit ◽  
Charge Transfer Complexes ◽  
Vacuum Level ◽  
2D System ◽  
Lowest Unoccupied Molecular Orbital

There are two important features in the structure and electronic properties of graphite: a two-dimensional (2D) layered structure and an amphoteric feature (Kelly, 1981). The basic unit of graphite, called graphene is an extreme state of condensed aromatic hydrocarbons with an infinite in-plane dimension, in which an infinite number of benzene hexagon rings are condensed to form a rigid planar sheet, as shown in Figure 1.1. In a graphene sheet, π-electrons form a 2D extended electronic structure. The top of the HOMO (highest occupied molecular orbital) level featured by the bonding π-band touches the bottom of the LUMO (lowest unoccupied molecular orbital) level featured by the π*-antibonding band at the Fermi energy EF, the zero-gap semiconductor state being stabilized as shown in Figure 1.2a. The AB stacking of graphene sheets gives graphite, as shown in Figure 1.3, in which the weak inter-sheet interaction modifies the electronic structure into a semimetallic one having a quasi-2D nature, as shown in Figure 1.2b. Graphite thus features a 2D system from both structural and electronic aspects. The amphoteric feature is characterized by the fact that graphite works not only as an oxidizer but also as a reducer in chemical reactions. This characteristic stems from the zero-gap-semiconductor-type or semimetallic electronic structure, in which the ionization potential and the electron affinity have the same value of 4.6 eV (Kelly, 1981). Here, the ionization potential is defined as the energy required when we take one electron from the top of the bonding π-band to the vacuum level, while the electron affinity is defined as the energy produced by taking an electron from the vacuum level to the bottom of the anti-bonding π*-band. The amphoteric character gives graphite (or graphene) a unique property in the charge transfer reaction with a variety of materials: namely, not only an electron donor but also an electron acceptor gives charge transfer complexes with graphite, as shown in the following reactions: . . .xC + D → D+ C+x. . . . . .(1.1). . . . . .xC + A → C+x A−. . . . . .(1.2). . . where C, D, and A are graphite, donor, and acceptor, respectively.

Transition Energies of Ytterbium (Z=70)

2011 ◽  
Vol 66 (8-9) ◽  
pp. 543-551 ◽  
Author(s):  
Betül Karaçoban ◽  
Leyla Özdemir
Keyword(s):  
Ionization Potential ◽  
Electron Affinity ◽  
Excitation Energies ◽  
Transition Energies ◽  
Hartree Fock ◽  
Lanthanide Series

Abstract Transition energies of neutral ytterbium (Yb I, Z = 70, belonging to the lanthanide series), including ionization potential, excitation energies, and electron affinity are calculated by the multiconfiguration Hartree-Fock (MCHF) method within the framework of the Breit-Pauli Hamiltonian and the relativistic Hartree-Fock (HFR) method. Ionization potential and excitation energies of Yb II and Yb III are also reported. The obtained results have been compared with other works.

scholarly journals Preparation and the Microwave and Infrared Spectra of Vinyl Ketene

1979 ◽  
Vol 34 (11) ◽  
pp. 1269-1274 ◽  
Author(s):  
Erik Bjarnov
Keyword(s):  
Dipole Moment ◽  
Gas Phase ◽  
Infrared Spectra ◽  
Room Temperature ◽  
Normal Modes ◽  
Spectroscopic Constants ◽  
Electrical Dipole ◽  
Electrical Dipole Moment ◽  
Vacuum Pyrolysis ◽  
Modes Of Vibration

Vinyl ketene (1,3-butadiene-1-one) has been synthesized by vacuum pyrolysis of 3-butenoic 2-butenoic anhydride. The microwave and infrared spectra of vinyl ketene in the gas phase at room temperature have been studied. The trans-rotamer has been identified, and the spectroscopic constants were found to be Ã= 39571(48) MHz, B̃ = 2392.9252(28) MHz, C̃ = 2256.0089(28) MHz, ⊿j = 0.414(31) kHz, and ⊿JK = - 34.694(92) kHz. The electrical dipole moment was found to be 0.987(23) D with μa = 0.865(14) D and μb = 0.475(41) D. A tentative assignment has been made for 17 of the 21 normal modes of vibration

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