Electron Structure of Molecules with Very Heavy Atoms Using Effective Core Potentials

Relativistic Effects in Atoms, Molecules, and Solids ◽

10.1007/978-1-4613-3596-2_16 ◽

1983 ◽

pp. 403-420 ◽

Author(s):

Kenneth S. Pitzer

Keyword(s):

Electron Structure ◽

Heavy Atoms ◽

Structure Of Molecules ◽

Effective Core Potentials

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Electron structure of molecules with very heavy atoms using effective core potentials

10.2172/5434303 ◽

1982 ◽

Author(s):

K.S. Pitzer

Keyword(s):

Electron Structure ◽

Heavy Atoms ◽

Structure Of Molecules ◽

Effective Core Potentials

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Calculations of models of the σ-electron structure of molecules. I. Ethylene; A bicentric and a polycentric semiempirical approach

Collection of Czechoslovak Chemical Communications ◽

10.1135/cccc19663091 ◽

1966 ◽

Vol 31 (8) ◽

pp. 3091-3103 ◽

Author(s):

R. Polák

Keyword(s):

Electron Structure ◽

Structure Of Molecules ◽

Semiempirical Approach

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Calculations of models of the σ-electron structure of molecules. IV. On the localizability of the virtual σ-molecular orbitals of acetylene, ethylene, and ethane

Collection of Czechoslovak Chemical Communications ◽

10.1135/cccc19690660 ◽

1969 ◽

Vol 34 (2) ◽

pp. 660-662 ◽

Author(s):

R. Polák

Keyword(s):

Molecular Orbitals ◽

Electron Structure ◽

Structure Of Molecules

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Electron structure calculations for heavy atoms: A local density approach

Density Functional Theory - Lecture Notes in Physics ◽

10.1007/3-540-12721-6_8 ◽

2008 ◽

pp. 259-268 ◽

Author(s):

M. P. Das

Keyword(s):

Local Density ◽

Electron Structure ◽

Heavy Atoms ◽

Structure Calculations

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Ab initio effective core potentials including relativistic effects and their application to the electronic structure calculations of heavy atoms and molecules

10.2172/5274489 ◽

1977 ◽

Author(s):

Y.S. Lee

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Relativistic Effects ◽

Electronic Structure Calculations ◽

Atoms And Molecules ◽

Heavy Atoms ◽

Structure Calculations ◽

Effective Core Potentials

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Investigation of the Valence Electron Structure of Molecules and Isolated Groups in Crystals

Springer Series in Chemical Physics - X-Ray Spectra and Chemical Binding ◽

10.1007/978-3-642-82262-9_5 ◽

1989 ◽

pp. 161-227

Author(s):

Armin Meisel ◽

Gunter Leonhardt ◽

Rüdiger Szargan

Keyword(s):

Valence Electron ◽

Electron Structure ◽

Valence Electron Structure ◽

Structure Of Molecules

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Comparison of spin-orbit configuration interaction methods employing relativistic effective core potentials for the calculation of zero-field splittings of heavy atoms with a 2Po ground state

The Journal of Chemical Physics ◽

10.1063/1.475739 ◽

1998 ◽

Vol 108 (9) ◽

pp. 3400-3408 ◽

Author(s):

Robert J. Buenker ◽

Aleksey B. Alekseyev ◽

Heinz-Peter Liebermann ◽

Rainer Lingott ◽

Gerhard Hirsch

Keyword(s):

Configuration Interaction ◽

Ground State ◽

Heavy Atoms ◽

Effective Core Potentials

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A two-step method of calculation of the electronic structure of molecules with heavy atoms: Theoretical aspect

International Journal of Quantum Chemistry ◽

10.1002/(sici)1097-461x(1996)57:3<453::aid-qua19>3.0.co;2-4 ◽

1996 ◽

Vol 57 (3) ◽

pp. 453-463 ◽

Author(s):

A. V. Titov

Keyword(s):

Electronic Structure ◽

Theoretical Aspect ◽

Step Method ◽

Method Of Calculation ◽

Heavy Atoms ◽

Structure Of Molecules

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Electronic structure of molecules using one-component wave functions and relativistic effective core potentials

International Journal of Quantum Chemistry ◽

10.1002/qua.560250114 ◽

1984 ◽

Vol 25 (1) ◽

pp. 149-183 ◽

Author(s):

Luis R. Kahn

Keyword(s):

Electronic Structure ◽

Wave Functions ◽

Structure Of Molecules ◽

Component Wave ◽

Effective Core Potentials

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ELECTRON PARAMETERS OF 1,1,1,2 - TETRAFLUOROALKANES

Вестник Тверского государственного университета. Серия: Химия ◽

10.26456/vtchem2021.2.10 ◽

2021 ◽

pp. 106-112

Author(s):

Алексей Викторович Котомкин ◽

Наталья Петровна Русакова ◽

Владимир Владимирович Туровцев ◽

Юрий Димитриевич Орлов

Keyword(s):

Quantum Theory ◽

Functional Groups ◽

Electron Structure ◽

Intramolecular Interactions ◽

Atoms In Molecules ◽

Structure Of Molecules

Найдена равновесная структура молекул ряда тетрафторалканов вида CF-CFH-(CH) -CH, где 0 ≤ n ≤ 7; в рамках QTAIM вычислены электронные параметры групп, рассмотрены внутримолекулярные взаимодействия, построена шкала электроотрицательностей групп. Within the «quantum theory of atoms in molecules» (QTAIM) the electron structure of molecules of the tetrafluorinealkane series CF-CFH-(CH)-CH, where 1 ≤ n ≤ 7, was studied. Intramolecular interactions were considered. Series of electronegativity of the functional groups has been made.

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