scholarly journals Zero potential energy criterion for approximate wave functions

1985 ◽  
Vol 83 (12) ◽  
pp. 6301-6303 ◽  
Author(s):  
Toshikatsu Koga
Keyword(s):  
Potential Energy ◽  
Energy Criterion ◽  
Wave Functions ◽  
Approximate Wave ◽  
Zero Potential

Electronic wave functions II. A calculation for the ground state of the beryllium atom

1950 ◽  
Vol 201 (1064) ◽  
pp. 125-137 ◽  
Keyword(s):  
Wave Function ◽  
Variational Method ◽  
Ground State ◽  
Accurate Result ◽  
Energy Criterion ◽  
Wave Functions ◽  
Exponential Functions ◽  
Approximate Wave Function ◽  
Electronic Wave Functions ◽  
Approximate Wave

An approximate wave function expressed in terms of exponential functions, spherical harmonics, etc., with numerical coefficients has been calculated for the ground state of the beryllium atom . Judged by the energy criterion this gives a more accurate result than the Hartree result which was the best previously known. This has been calculated as a trial of a fresh method of calculating atomic wave functions. A linear combination of Slater determinants is treated by the variational method. The results suggest that this will provide a more powerful and convenient method than has previously been available for atoms with more than two electrons.

AIM study on the transferability of the oxygen atom in linear ethers

2000 ◽  
Vol 78 (12) ◽  
pp. 1535-1543 ◽  
Author(s):  
Antonio Vila ◽  
Enrique Carballo ◽  
Ricardo A Mosquera
Keyword(s):  
Dipole Moment ◽  
Oxygen Atom ◽  
Potential Energy ◽  
Critical Points ◽  
Wave Functions ◽  
Electron Population ◽  
Alkyl Radicals ◽  
Energy Interaction ◽  
Interaction Dipole Moment ◽  
Oxygen Atoms

The integrated values of the electron population, electron energy, nucleus–electron potential energy interaction, dipole moment and volume of the oxygen atoms, and the main properties of the O—C bond critical points, were determined by employing the theory of atoms in molecules and 6-31++G**//6-31G* wave functions for a series of 25 unbranched alkyl monoethers. These results were used to assess the degree of approximate transferability of the oxygen atom along this series in terms of the particular alkyl radicals bonded to it. It has been found that a set of six different oxygen atoms is necessary to classify all the computed values. It can be established that the oxygen atoms bonded to propyl and larger radicals can be treated, in practice, as a transferable fragment, while those bonded to at least one smaller radical are specific. Though the total HF energy and the available experimental heats of formation are well fitted by a traditional additivity scheme that distinguishes only among O, CH2, and CH3 units, it has been found that the energy properties are influenced by the size of the molecule.Key words: transferability, AIM theory, ethers.

Spectroscopic constants for tritiated and deuterated

1984 ◽  
Vol 62 (12) ◽  
pp. 1871-1874 ◽  
Author(s):  
Grady D. Carney
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Zero Point ◽  
Wave Functions ◽  
Spectroscopic Constants ◽  
Vibration Rotation

Theoretical vibration–rotation coefficients for tritiated and deuterated [Formula: see text] are reported for Carney and Porter's ab initio electronic CI potential energy surface. In the calculation of coefficients connecting the zero-point and fundamental states of vibration, accurate vibrational CI wave functions, consisting of 220 configuration functions, were used.

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