Electronic structure, spectra, and classification of excited electronic states of the molecules MoCl4 and MoBr4

V. M. Kovba; V. I. Polyakov; I. A. Topol'; M. Ya. Gel'fer

doi:10.1007/bf00529976

Electronic structure, spectra, and classification of excited electronic states of the molecules MoCl4 and MoBr4

Theoretical and Experimental Chemistry ◽

10.1007/bf00529976 ◽

1990 ◽

Vol 25 (5) ◽

pp. 556-559

Author(s):

V. M. Kovba ◽

V. I. Polyakov ◽

I. A. Topol' ◽

M. Ya. Gel'fer

Keyword(s):

Electronic Structure ◽

Electronic States ◽

Excited Electronic States

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Transition-metal solvated-electron precursors: diffuse and 3d electrons in V(NH3)0,±6

Physical Chemistry Chemical Physics ◽

10.1039/c8cp07420h ◽

2019 ◽

Vol 21 (13) ◽

pp. 7090-7097 ◽

Cited By ~ 6

Author(s):

Nuno M. S. Almeida ◽

Filip Pawłowski ◽

Joseph Vincent Ortiz ◽

Evangelos Miliordos

Keyword(s):

Electronic Structure ◽

Transition Metal ◽

Ab Initio ◽

Electronic States ◽

Electronic Structure Theory ◽

Structure Theory ◽

Solvated Electron ◽

Excited Electronic States

Ground and excited electronic states of V(NH3)0,±6 complexes, investigated with ab initio electronic structure theory, consist of a V(NH3)62+ core with up to three electrons distributed over its periphery.

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Geometric and electronic structure analysis of calcium water complexes with one and two solvation shells

Physical Chemistry Chemical Physics ◽

10.1039/d0cp04309e ◽

2020 ◽

Vol 22 (39) ◽

pp. 22426-22435 ◽

Cited By ~ 1

Author(s):

Isuru R. Ariyarathna ◽

Evangelos Miliordos

Keyword(s):

Electronic Structure ◽

Structure Analysis ◽

Electronic States ◽

Excited Electronic States ◽

Valence Electrons ◽

The Stability

The stability of calcium water complexes is investigated quantum mechanically. Ground and excited electronic states are studied for hexa-, octa-, and octakaideca-coordinated complexes, where calcium valence electrons move to outer diffuse orbitals.

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A Density Functional Treatment of Chemical Reactivity and the Associated Electronic Structure Principles in the Excited Electronic States

The Journal of Physical Chemistry A ◽

10.1021/jp982734s ◽

1998 ◽

Vol 102 (48) ◽

pp. 9944-9948 ◽

Cited By ~ 52

Author(s):

P. K. Chattaraj ◽

A. Poddar

Keyword(s):

Electronic Structure ◽

Density Functional ◽

Chemical Reactivity ◽

Electronic States ◽

Functional Treatment ◽

Excited Electronic States

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Semiempirical quantum-mechanical calculation of the electronic structure of DNA. Double-minimum potential curves of the singlet and triplet excited electronic states, tunneling and tautomeric equilibrium of the NH...N and O...HN bonds in the adenine-thymine base pair

The Journal of Physical Chemistry ◽

10.1021/j150619a013 ◽

1981 ◽

Vol 85 (19) ◽

pp. 2751-2759 ◽

Cited By ~ 12

Author(s):

Horacio Grinberg ◽

Alberto C. Capparelli ◽

Alejandro Spina ◽

Julio Maranon ◽

Oscar M. Sorarrain

Keyword(s):

Electronic Structure ◽

Electronic States ◽

Tautomeric Equilibrium ◽

Quantum Mechanical Calculation ◽

Quantum Mechanical ◽

Excited Electronic States ◽

Mechanical Calculation ◽

Minimum Potential ◽

Potential Curves ◽

Adenine Thymine

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Spectroscopic Investigation of the Electronic Structure of YN: The X1Σ+ Ground State and the New B1, C1 and D1 Excited Electronic States

Journal of Molecular Spectroscopy ◽

10.1006/jmsp.2001.8483 ◽

2002 ◽

Vol 211 (1) ◽

pp. 86-92 ◽

Cited By ~ 6

Author(s):

Zygmunt J. Jakubek ◽

S.G. Nakhate ◽

Benoit Simard

Keyword(s):

Electronic Structure ◽

Ground State ◽

Spectroscopic Investigation ◽

Electronic States ◽

Excited Electronic States

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Ground and Excited Electronic Structure Analysis of XM4 (X = N, P and M = Li, Na) and their Anions

Physical Chemistry Chemical Physics ◽

10.1039/d1cp02273c ◽

2021 ◽

Author(s):

Isuru R Ariyarathna

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Structure Analysis ◽

Electronic States ◽

Coupled Cluster ◽

Ab Initio Methods ◽

Excited Electronic States ◽

Electron Propagator ◽

High Level

High-level coupled-cluster, electron propagator, and multi-reference ab initio methods are employed to study ground and excited electronic states of XM4 (X = N, P and M = Li, Na) series....

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