Excited States of Li2 and the Ground Electronic State of Li 2 +

1985 ◽  
pp. 325-337
Author(s):  
R. A. Bernheim ◽  
L. P. Gold ◽  
C. A. Tomczyk
Keyword(s):  
Electronic State ◽  
Excited States ◽  
Ground Electronic State

scholarly journals Using a Spreadsheet To Solve the Schrödinger Equations for the Energies of the Ground Electronic State and the Two Lowest Excited States of H2

2014 ◽  
Vol 91 (6) ◽  
pp. 853-859 ◽  
Author(s):  
Yingbin Ge ◽  
Robert C. Rittenhouse ◽  
Jacob C. Buchanan ◽  
Benjamin Livingston
Keyword(s):  
Electronic State ◽  
Excited States ◽  
Ground Electronic State ◽  
Schrodinger Equations ◽  
Schrödinger Equations

scholarly journals The Populations of H2 Vibrational States in Intense UV Fields Near O-B Stars

1987 ◽  
Vol 115 ◽  
pp. 179-180
Author(s):  
P. E. Dewdney ◽  
R. S. Roger ◽  
N. Robert
Keyword(s):  
Electronic State ◽  
Excited States ◽  
Ground State ◽  
Molecular Hydrogen ◽  
Ground Electronic State ◽  
Vibrational States ◽  
Vibrationally Excited ◽  
B Stars ◽  
Intense Fields ◽  
The Mean

In most places where molecular hydrogen exists in the interstellar medium, it will be found in the ground vibrational and ground electronic state. This will not be so, however, near 0 or early B stars where, in the region just beyond the ionization boundary, populations will be determined by UV fields up to 105 times more intense than the mean interstellar value (4 × 10−16 ergs cm−3 s−1 = 1 Habing unit). The H2 absorbs Lyman-Werner band photons longwards of λ91 nm and subsequent decays to the ground electronic state may lead to dissociation (vibrational continuum) or to one of 14 vibrationally excited states. Molecules in these states have lifetimes of order 1010 s and, in the intense fields, will be exposed to further Lyman-Werner excitation. The probability of dissociation is therefore greatly enhanced by this ‘multiple excitation’, since the number of lines available to vibrationally excited H2 is many times that available to ground-state H2 (Shull, 1978).

Ab initio calculations of the properties of NO + in its ground electronic state X 1 Σ +

1993 ◽  
Vol 215 (6) ◽  
pp. 565-570 ◽  
Author(s):  
M. Fehér ◽  
P.A. Martin
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electronic State ◽  
Ground Electronic State

The Diode Laser Infrared Spectrum of the Arsenic Monoxide Radical in Its Ground Electronic State (2Π)

1995 ◽  
Vol 170 (1) ◽  
pp. 152-157 ◽  
Author(s):  
K. Essig ◽  
H. Jones ◽  
F. Ito ◽  
H. Takeo
Keyword(s):  
Infrared Spectrum ◽  
Electronic State ◽  
Diode Laser ◽  
Ground Electronic State

The gauche Effect. A Theoretical Study of the Topomerization (Degenerate Racemization) and Tautomerization of Methoxide Ion Tautomer

1973 ◽  
Vol 51 (15) ◽  
pp. 2423-2432 ◽  
Author(s):  
Saul Wolfe ◽  
Luis M. Tel ◽  
I. G. Csizmadia
Keyword(s):  
Electronic State ◽  
Ground Electronic State ◽  
Conformational Transformation ◽  
Molecular Orbital Calculations ◽  
Rotational Angle ◽  
Electron Pairs ◽  
Hydroxyl Proton ◽  
Gauche Effect ◽  
Internuclear Distances ◽  
Relationship Of

Non-empirical double zeta quality molecular orbital calculations on −CH2OH as a function of the C—O bond length (r), the rotational angle about the C—O bond (θ), and the pyramidal angle at carbon [Formula: see text] are described. From the stretching potential curve, E(r), it is shown that dissociation of −CH2OH proceeds to give CH2 and OH−. The rotation–inversion surface, [Formula: see text], has two types of minima; in both cases the most favorable pyramidal angle at carbon is 105°. The lower minimum corresponds to a structure (the Y conformation) having the hydroxyl proton on the external bisector of the HCH angle. The higher minimum is 6.67 kcal/mol less stable and corresponds to a structure (the W conformation) having the hydroxyl proton on the internal bisector of the HCH angle. The relationship of these results to the gauche effect is discussed and it is noted that at certain internuclear distances the nuclear–nuclear repulsion term (Enucl) may overcome the tendency of adjacent electron pairs and polar bonds to exist preferentially in that conformation which has the maximum number of gauche interactions between these electron pairs or polar bonds.The topomerization of −CH2OH, i.e., the conformational transformation from one Y conformation into another, proceeds, via the W conformation as an intermediate, by two separate events, viz. rotation about the C—O bond, having a barrier of 10.58 kcal/mol, and pyramidal inversion at carbon, with a barrier of 20.52 kcal/mol. Some factors governing the relative importance of rotation and inversion in degenerate racemization are discussed.In its ground electronic state CH3O− is 22.18 kcal/mol more stable than −CH2OH. However, in the low-lying excited states all conformations of −CH2OH are stabilized relative to CH3O−. The most stable excited state structure of −CH2OH corresponds to the energy maximum for rotation–inversion of the ground electronic state.

Quantum dynamics of the photostability of pyrazine

2015 ◽  
Vol 17 (44) ◽  
pp. 29518-29530 ◽  
Author(s):  
Matthieu Sala ◽  
Stéphane Guérin ◽  
Fabien Gatti
Keyword(s):  
Electronic State ◽  
Ground State ◽  
Quantum Dynamics ◽  
Ground Electronic State ◽  
Conical Intersection ◽  
Radiationless Decay

We propose a new mechanism for the radiationless decay of photoexcited pyrazine to its ground electronic state involving a conical intersection between the dark Au(nπ) state and the ground state.

Microwave spectrum of HSiO in the X2A′ ground electronic state

1997 ◽  
Vol 413-414 ◽  
pp. 527-535 ◽  
Author(s):  
Mitsuaki Izuha ◽  
Satoshi Yamamoto ◽  
Shuji Saito
Keyword(s):  
Electronic State ◽  
Microwave Spectrum ◽  
Ground Electronic State
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