Electronic Energy of the Hydrogen Molecule Ground State by the Local‐Energy Method

1964 ◽  
Vol 40 (1) ◽  
pp. 204-207 ◽  
Author(s):  
D. K. Harriss ◽  
A. A. Frost
Keyword(s):  
Energy Method ◽  
Ground State ◽  
Hydrogen Molecule ◽  
Electronic Energy ◽  
Local Energy

Local-Energy Method in Electronic Energy Calculations

1960 ◽  
Vol 32 (2) ◽  
pp. 313-317 ◽  
Author(s):  
Arthur A. Frost ◽  
Reid E. Kellogg ◽  
Earl C. Curtis
Keyword(s):  
Energy Method ◽  
Electronic Energy ◽  
Local Energy ◽  
Energy Calculations

RELIABILITY OF ELECTRONIC ENERGY CALCULATIONS BY A MODIFIED LOCAL-ENERGY METHOD

1967 ◽  
Vol 45 (8) ◽  
pp. 2755-2767 ◽  
Author(s):  
T. A. Rourke ◽  
E. T. Stewart
Keyword(s):  
Wave Function ◽  
Energy Method ◽  
Statistical Study ◽  
Electronic Energy ◽  
Wave Functions ◽  
Local Energy ◽  
Energy Calculations ◽  
Simple Situation ◽  
Large Numbers

This statistical study of the performance of a modified local-energy method using random selection shows that there is little advantage in using large numbers of electron positions, the quality of the wave functions being a much more significant factor. A relationship is given between the quality of the wave function and the resulting accuracy. Use of as few as 25 sets of electron positions is suggested.A method of avoiding the increase in the calculation time with the size of a system is given and was found to be very accurate in a simple situation.

Excited-State Dynamics in the RNA Nucleotide Uridine 5’-Monophosphate Investigated by Femtosecond Broadband Transient Absorption Spectroscopy

2019 ◽  
Author(s):  
Matthew M. Brister ◽  
Carlos Crespo-Hernández
Keyword(s):  
Excited State ◽  
Excited States ◽  
Ground State ◽  
Transient Absorption ◽  
Electronic Energy ◽  
Transient Absorption Spectroscopy ◽  
Electronic Relaxation ◽  
Vibrationally Excited ◽  
Excited State Dynamics ◽  
Π State

<p></p><p> Damage to RNA from ultraviolet radiation induce chemical modifications to the nucleobases. Unraveling the excited states involved in these reactions is essential, but investigations aimed at understanding the electronic-energy relaxation pathways of the RNA nucleotide uridine 5’-monophosphate (UMP) have not received enough attention. In this Letter, the excited-state dynamics of UMP is investigated in aqueous solution. Excitation at 267 nm results in a trifurcation event that leads to the simultaneous population of the vibrationally-excited ground state, a longlived <sup>1</sup>n<sub>O</sub>π* state, and a receiver triplet state within 200 fs. The receiver state internally convert to the long-lived <sup>3</sup>ππ* state in an ultrafast time scale. The results elucidate the electronic relaxation pathways and clarify earlier transient absorption experiments performed for uracil derivatives in solution. This mechanistic information is important because long-lived nπ* and ππ* excited states of both singlet and triplet multiplicities are thought to lead to the formation of harmful photoproducts.</p><p></p>

Ground state of the hydrogen molecule in a strong magnetic field

1997 ◽  
Vol 56 (4) ◽  
pp. R2510-R2513 ◽  
Author(s):  
Yu. P. Kravchenko ◽  
M. A. Liberman
Keyword(s):  
Magnetic Field ◽  
Strong Magnetic Field ◽  
Ground State ◽  
Hydrogen Molecule

scholarly journals Time-Resolved Investigation of the Molecular Chemiluminescence SrI(A2∏1/2,3,2,B2∑+→X2∑+) and the Atomic Resonance Fluorescence Sr(53P1→51S0) Following The Pulsed Dye Laser Generation Of Sr(53PJ) in the Presence of CF3I

1995 ◽  
Vol 16 (2) ◽  
pp. 121-138 ◽  
Author(s):  
S. Antrobus ◽  
D. Husain ◽  
Jie Lei ◽  
F. Castaño ◽  
M. N. Sanchez Rayo
Keyword(s):  
Ground State ◽  
Branching Ratio ◽  
Atomic Emission ◽  
Electronic Energy ◽  
Dye Laser ◽  
Pulsed Dye Laser ◽  
Laser Generation ◽  
Buffer Gas ◽  
Resonance Fluorescence ◽  
Time Resolved

A time-resolved investigation is presented of the electronic energy distribution in SrI following the collision of the optically metastable strontium atom, Sr [5s5p(3PJ)], with the molecule CF3I. Sr[5s5p(3PJ)], 1.807 eV above its 5s2(1S0) electronic ground state, was generated by pulsed dye-laser excitation of ground state strontium vapour to the Sr(53P1) state at , λ =689.3 nm {Sr(53P1←51S0)} at elevated temperature (840 K) in the presence of excess helium buffer gas in which rapid Boltzmann equilibration within the 53PJ spin-orbit manifold takes place. Time resolved atomic emission from Sr(53P1→51S0) at the resonance transition and the molecular chemiluminescence from SrI(A2∏1,2,3/2,B2∑+→X2∑+) resulting from reaction of the excited atom with CF3I were recorded and shown to be exponential in character. SrI in the A2∏1/2,3/2 (172.5, 175.4 kJ mol-1) and B2∑+ (177.3 kJ mol-1) states are energetically accessible on collision by direct-I-atomic abstraction between Sr(3P) and CF3I. The first-order decay coefficients for the atomic and molecular emissions are found to be equal under identical conditions and hence SrI(A2∏1/2,3/2, B2∑+) are shown to arise from direct I- atom abstraction reactions. The molecular systems recorded were SrI (A2∏1/2→X2∑+, Δv=0, λ=694 nm), SrI(A2∏3/2→X2∑+, Δv=0, λ=677 nm) and SrI(B2∑+→X2∑+) (Δv=0, λ=674 nm), dominated by the Δv=0 sequences on account of Franck-Condon considerations. The combination of integrated m61ecular and atomic intensity measurements yields estimates of the branching ratios into the specific electronic states, A1/2, A3/2 and B, arising from Sr(53PJ)+CF3I which are found to be as follows: A1/2,1.2 × 10-2; A3/2, 6.7 × 10-3; B, 5.1 × 10-3 yielding ∑SrI(A1/2+A3/2+B)=2.4 × 10-2. As only the X, A and B states SrI are accessible on reaction, assuming that the removal of Sr(53PJ) occurs totally by chemical removal, this yields an upper limit for the branching ratio into the ground state of ca. 98%. The present results are compared with previous time-resolved measurements on excited states of strontium halides that we have reported on various halogenated species resulting from reactions of Sr(53PJ), together with analogous chemiluminescence studies on Sr(3PJ) and Ca(43PJ) from molecular beam measurements.

Interaction Potential between Ground State Helium Atom and theB1Σu+State of the Hydrogen Molecule

1972 ◽  
Vol 56 (3) ◽  
pp. 1219-1223 ◽  
Author(s):  
Henry F. Schaefer ◽  
Daniel Wallach ◽  
Charles F. Bender
Keyword(s):  
Helium Atom ◽  
Interaction Potential ◽  
Ground State ◽  
Hydrogen Molecule
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