Jesús Sánchez-Márquez
Jesús Sánchez-Márquez
  • Видео 148
  • Просмотров 8 958
Cobalt atom - Sum of squares of atomic orbitals. Density Functional Theory, ab-initio method.
In this video, the sum of the squares of the 3Dx2-y2, 3Dxy, 3Dxz, 3Dyz and 3Dz2 orbitals is presented:
|3Dx2-y2|^2 + |3Dxy|^2 + |3Dxz|^2 + |3Dyz|^2 + |3Dz2|^2
so that it can be observed that the result of the sum of the squares of the orbitals of a subshell possesses spherical symmetry.
-The isovalue used for the graphical representation is 0.02.
-All calculations have been performed using the method/basis: B3LYP/6-311G(3df,3pd). An ab-initio method based on Density Functional Theory (DFT) has been employed for the calculation of the total energy, which takes into account electronic correlation. Additionally, a triple zeta valence basis set with a large number of polarization basis functions ...
Просмотров: 178

Видео

Arsenic atom - Sum of squares of atomic orbitals. Density Functional Theory, ab-initio method.0:53Arsenic atom - Sum of squares of atomic orbitals. Density Functional Theory, ab-initio method.
Arsenic atom - Sum of squares of atomic orbitals. Density Functional Theory, ab-initio method.
Просмотров 118День назад
In this video, the sum of the squares of the 4Px, 4Py, and 4Pz orbitals is presented: |4Px|^2 |4Py|^2 |4Pz|^2 so that it can be observed that the result of the sum of the squares of the orbitals of a subshell possesses spherical symmetry. -The isovalue used for the graphical representation is 0.03. -All calculations have been performed using the method/basis: B3LYP/6-311G(3df,3pd). An ab-initio...
Phosphorus atom - Sum of squares of atomic orbitals. Density Functional Theory, ab-initio method1:21Phosphorus atom - Sum of squares of atomic orbitals. Density Functional Theory, ab-initio method
Phosphorus atom - Sum of squares of atomic orbitals. Density Functional Theory, ab-initio method
Просмотров 9614 дней назад
In this video, the sum of the squares of the 3Px, 3Py, and 3Pz orbitals is presented: |3Px|^2 |3Py|^2 |3Pz|^2 so that it can be observed that the result of the sum of the squares of the orbitals of a subshell possesses spherical symmetry. -The isovalue used for the graphical representation is 0.03. -All calculations have been performed using the method/basis: B3LYP/6-311G(3df,3pd). An ab-initio...
Nitrogen atom - Sum of squares of atomic orbitals. Density Functional Theory (DFT) ab-initio method0:49Nitrogen atom - Sum of squares of atomic orbitals. Density Functional Theory (DFT) ab-initio method
Nitrogen atom - Sum of squares of atomic orbitals. Density Functional Theory (DFT) ab-initio method
Просмотров 29914 дней назад
In this video, the sum of the squares of the Px, Py, and Pz orbitals is presented: |Px|^2 |Py|^2 |Pz|^2 so that it can be observed that the result of the sum of the squares of the orbitals of a subshell possesses spherical symmetry. -The isovalue used for the graphical representation is 0.002. -All calculations have been performed using the method/basis: B3LYP/6-311G(3df,3pd). An ab-initio meth...
UCA-FUKUI TUTORIAL. Local reactivity indices in the context of c-Density Functional Theory.5:21UCA-FUKUI TUTORIAL. Local reactivity indices in the context of c-Density Functional Theory.
UCA-FUKUI TUTORIAL. Local reactivity indices in the context of c-Density Functional Theory.
Просмотров 9714 дней назад
The property-oriented basis set 6-311Gxx(d,p) can be found and downloaded from the Basis Set Exchange (BSE, www.basissetexchange.org/). The reference for the publication where the details of how this basis set was optimized and its characteristics can be found is: On Electronegativity, Hardness, and Reactivity Descriptors: A New Property-Oriented Basis Set. Jesús Sánchez-Márquez, Victor García,...
TS4 (trans-TSOC). Torquoselectivity Unusual Ring-Opening Electrocyclic Reactions.1:00TS4 (trans-TSOC). Torquoselectivity Unusual Ring-Opening Electrocyclic Reactions.
TS4 (trans-TSOC). Torquoselectivity Unusual Ring-Opening Electrocyclic Reactions.
Просмотров 2021 день назад
Intrinsic Reaction Coordinate calculated by means the software Gaussian 16, the B3LYP/6-311G(d,p) method/basis-set have been used for the calculation. REFERENCE: TITLE: Study of the Torquoselectivity of a Set of Unusual Ring-Opening Electrocyclic Reactions: Determination of the Electronic Bonding Structure Through the Methodologies of Natural Bond Orbital Analysis and Quantum Theory of Atoms in...
TS2 (cis-TSOC). Torquoselectivity Unusual Ring-Opening Electrocyclic Reactions.0:54TS2 (cis-TSOC). Torquoselectivity Unusual Ring-Opening Electrocyclic Reactions.
TS2 (cis-TSOC). Torquoselectivity Unusual Ring-Opening Electrocyclic Reactions.
Просмотров 3421 день назад
Intrinsic Reaction Coordinate calculated by means the software Gaussian 16, the B3LYP/6-311G(d,p) method/basis-set have been used for the calculation. REFERENCE: TITLE: Study of the Torquoselectivity of a Set of Unusual Ring-Opening Electrocyclic Reactions: Determination of the Electronic Bonding Structure Through the Methodologies of Natural Bond Orbital Analysis and Quantum Theory of Atoms in...
TS3 (trans-TSIC). Torquoselectivity Unusual Ring-Opening Electrocyclic Reactions.0:40TS3 (trans-TSIC). Torquoselectivity Unusual Ring-Opening Electrocyclic Reactions.
TS3 (trans-TSIC). Torquoselectivity Unusual Ring-Opening Electrocyclic Reactions.
Просмотров 1921 день назад
Intrinsic Reaction Coordinate calculated by means the software Gaussian 16, the B3LYP/6-311G(d,p) method/basis-set have been used for the calculation. REFERENCE: TITLE: Study of the Torquoselectivity of a Set of Unusual Ring-Opening Electrocyclic Reactions: Determination of the Electronic Bonding Structure Through the Methodologies of Natural Bond Orbital Analysis and Quantum Theory of Atoms in...
TS1 (cis-TSIC). Torquoselectivity Unusual Ring-Opening Electrocyclic Reactions.0:54TS1 (cis-TSIC). Torquoselectivity Unusual Ring-Opening Electrocyclic Reactions.
TS1 (cis-TSIC). Torquoselectivity Unusual Ring-Opening Electrocyclic Reactions.
Просмотров 3221 день назад
Intrinsic Reaction Coordinate calculated by means the software Gaussian 16, the B3LYP/6-311G(d,p) method/basis-set have been used for the calculation. REFERENCE: TITLE: Study of the Torquoselectivity of a Set of Unusual Ring-Opening Electrocyclic Reactions: Determination of the Electronic Bonding Structure Through the Methodologies of Natural Bond Orbital Analysis and Quantum Theory of Atoms in...
Bromine Atom Orbitals. Performed using ab-initio method: Density Functional Theory (DFT).4:25Bromine Atom Orbitals. Performed using ab-initio method: Density Functional Theory (DFT).
Bromine Atom Orbitals. Performed using ab-initio method: Density Functional Theory (DFT).
Просмотров 7028 дней назад
All calculations have been performed using the method/basis-set: B3LYP/6-311G(3df,3pd). An ab-initio method based on density functional theory has been employed for the calculation of the total energy, which takes into account electronic correlation. Additionally, a triple zeta valence basis set with a large number of polarization basis functions (also triple zeta) has been used. In this case, ...
Selenium Atom Orbitals. Performed using ab-initio method: Density Functional Theory (DFT).4:40Selenium Atom Orbitals. Performed using ab-initio method: Density Functional Theory (DFT).
Selenium Atom Orbitals. Performed using ab-initio method: Density Functional Theory (DFT).
Просмотров 273Месяц назад
All calculations have been performed using the method/basis-set: B3LYP/6-311G(3df,3pd). An ab-initio method based on density functional theory has been employed for the calculation of the total energy, which takes into account electronic correlation. Additionally, a triple zeta valence basis set with a large number of polarization basis functions (also triple zeta) has been used. In this case, ...
Arsenic Atom Orbitals. Performed using ab-initio method: Density Functional Theory (DFT).6:29Arsenic Atom Orbitals. Performed using ab-initio method: Density Functional Theory (DFT).
Arsenic Atom Orbitals. Performed using ab-initio method: Density Functional Theory (DFT).
Просмотров 128Месяц назад
All calculations have been performed using the method/basis-set: B3LYP/6-311G(3df,3pd). An ab-initio method based on density functional theory has been employed for the calculation of the total energy, which takes into account electronic correlation. Additionally, a triple zeta valence basis set with a large number of polarization basis functions (also triple zeta) has been used. In this case, ...
Copper Atom Orbitals. Performed using ab-initio method: Density Functional Theory (DFT).6:39Copper Atom Orbitals. Performed using ab-initio method: Density Functional Theory (DFT).
Copper Atom Orbitals. Performed using ab-initio method: Density Functional Theory (DFT).
Просмотров 287Месяц назад
All calculations have been performed using the method/basis-set: B3LYP/6-311G(3df,3pd). An ab-initio method based on density functional theory has been employed for the calculation of the total energy, which takes into account electronic correlation. Additionally, a triple zeta valence basis set with a large number of polarization basis functions (also triple zeta) has been used. In this case, ...
Cobalt Atom Orbitals. Performed using ab-initio method: Density Functional Theory (DFT).6:20Cobalt Atom Orbitals. Performed using ab-initio method: Density Functional Theory (DFT).
Cobalt Atom Orbitals. Performed using ab-initio method: Density Functional Theory (DFT).
Просмотров 82Месяц назад
All calculations have been performed using the method/basis-set: B3LYP/6-311G(3df,3pd). An ab-initio method based on density functional theory has been employed for the calculation of the total energy, which takes into account electronic correlation. Additionally, a triple zeta valence basis set with a large number of polarization basis functions (also triple zeta) has been used. In this case, ...
Oxygen corrected. Performed using ab-initio method: Density Functional Theory (DFT).5:15Oxygen corrected. Performed using ab-initio method: Density Functional Theory (DFT).
Oxygen corrected. Performed using ab-initio method: Density Functional Theory (DFT).
Просмотров 146Месяц назад
Orbitals of the Oxygen Atom. All calculations have been performed using the method/basis-set: B3LYP/6-311G(3df,3pd). An ab-initio method based on density functional theory has been employed for the calculation of the total energy, which takes into account electronic correlation. Additionally, a triple zeta valence basis set with a large number of polarization basis functions (also triple zeta) ...
Manganese Atom Orbitals. Performed using ab-initio method: Density Functional Theory (DFT).4:39Manganese Atom Orbitals. Performed using ab-initio method: Density Functional Theory (DFT).
Manganese Atom Orbitals. Performed using ab-initio method: Density Functional Theory (DFT).
Просмотров 620Месяц назад
Manganese Atom Orbitals. Performed using ab-initio method: Density Functional Theory (DFT).
Chromium Atom Orbitals. Performed using ab-initio method: Density Functional Theory (DFT).3:55Chromium Atom Orbitals. Performed using ab-initio method: Density Functional Theory (DFT).
Chromium Atom Orbitals. Performed using ab-initio method: Density Functional Theory (DFT).
Просмотров 383Месяц назад
Chromium Atom Orbitals. Performed using ab-initio method: Density Functional Theory (DFT).
Vanadium Atom Orbitals. Performed using ab-initio method: Density Functional Theory (DFT).4:27Vanadium Atom Orbitals. Performed using ab-initio method: Density Functional Theory (DFT).
Vanadium Atom Orbitals. Performed using ab-initio method: Density Functional Theory (DFT).
Просмотров 300Месяц назад
Vanadium Atom Orbitals. Performed using ab-initio method: Density Functional Theory (DFT).
Titanium Atom Orbitals. Performed using ab-initio method: Density Functional Theory (DFT).2:52Titanium Atom Orbitals. Performed using ab-initio method: Density Functional Theory (DFT).
Titanium Atom Orbitals. Performed using ab-initio method: Density Functional Theory (DFT).
Просмотров 41Месяц назад
Titanium Atom Orbitals. Performed using ab-initio method: Density Functional Theory (DFT).
Scandium Atom Orbitals. Performed using ab-initio method: Density Functional Theory (DFT).1:41Scandium Atom Orbitals. Performed using ab-initio method: Density Functional Theory (DFT).
Scandium Atom Orbitals. Performed using ab-initio method: Density Functional Theory (DFT).
Просмотров 335Месяц назад
Scandium Atom Orbitals. Performed using ab-initio method: Density Functional Theory (DFT).
Calcium Atom Orbitals. Performed using ab-initio method: Density Functional Theory (DFT).1:35Calcium Atom Orbitals. Performed using ab-initio method: Density Functional Theory (DFT).
Calcium Atom Orbitals. Performed using ab-initio method: Density Functional Theory (DFT).
Просмотров 100Месяц назад
Calcium Atom Orbitals. Performed using ab-initio method: Density Functional Theory (DFT).
Potassium Atom Orbitals. Performed using ab-initio method: Density Functional Theory (DFT).1:37Potassium Atom Orbitals. Performed using ab-initio method: Density Functional Theory (DFT).
Potassium Atom Orbitals. Performed using ab-initio method: Density Functional Theory (DFT).
Просмотров 435Месяц назад
Potassium Atom Orbitals. Performed using ab-initio method: Density Functional Theory (DFT).
Argon Atom Orbitals. Performed using ab-initio method: Density Functional Theory (DFT).3:46Argon Atom Orbitals. Performed using ab-initio method: Density Functional Theory (DFT).
Argon Atom Orbitals. Performed using ab-initio method: Density Functional Theory (DFT).
Просмотров 48Месяц назад
Argon Atom Orbitals. Performed using ab-initio method: Density Functional Theory (DFT).
Chlorine Atom Orbitals. Performed using ab-initio method: Density Functional Theory (DFT).4:34Chlorine Atom Orbitals. Performed using ab-initio method: Density Functional Theory (DFT).
Chlorine Atom Orbitals. Performed using ab-initio method: Density Functional Theory (DFT).
Просмотров 175Месяц назад
Chlorine Atom Orbitals. Performed using ab-initio method: Density Functional Theory (DFT).
Phosphorus Atom Orbitals. Performed using ab-initio method: Density Functional Theory (DFT).5:31Phosphorus Atom Orbitals. Performed using ab-initio method: Density Functional Theory (DFT).
Phosphorus Atom Orbitals. Performed using ab-initio method: Density Functional Theory (DFT).
Просмотров 842 месяца назад
Phosphorus Atom Orbitals. Performed using ab-initio method: Density Functional Theory (DFT).
Silicon Atom Orbitals. Performed using ab-initio method: Density Functional Theory (DFT).4:18Silicon Atom Orbitals. Performed using ab-initio method: Density Functional Theory (DFT).
Silicon Atom Orbitals. Performed using ab-initio method: Density Functional Theory (DFT).
Просмотров 292 месяца назад
Silicon Atom Orbitals. Performed using ab-initio method: Density Functional Theory (DFT).
Aluminium Atom Orbitals. Performed using ab-initio method: Density Functional Theory (DFT).3:50Aluminium Atom Orbitals. Performed using ab-initio method: Density Functional Theory (DFT).
Aluminium Atom Orbitals. Performed using ab-initio method: Density Functional Theory (DFT).
Просмотров 1072 месяца назад
Aluminium Atom Orbitals. Performed using ab-initio method: Density Functional Theory (DFT).
Neon Atom Orbitals. Performed using ab-initio method: Density Functional Theory (DFT).4:12Neon Atom Orbitals. Performed using ab-initio method: Density Functional Theory (DFT).
Neon Atom Orbitals. Performed using ab-initio method: Density Functional Theory (DFT).
Просмотров 642 месяца назад
Neon Atom Orbitals. Performed using ab-initio method: Density Functional Theory (DFT).
Fluorine Atom Orbitals. Performed using ab-initio method: Density Functional Theory (DFT).4:37Fluorine Atom Orbitals. Performed using ab-initio method: Density Functional Theory (DFT).
Fluorine Atom Orbitals. Performed using ab-initio method: Density Functional Theory (DFT).
Просмотров 1082 месяца назад
Fluorine Atom Orbitals. Performed using ab-initio method: Density Functional Theory (DFT).
Oxygen Atom Orbitals. Performed using ab-initio method: Density Functional Theory (DFT).3:03Oxygen Atom Orbitals. Performed using ab-initio method: Density Functional Theory (DFT).
Oxygen Atom Orbitals. Performed using ab-initio method: Density Functional Theory (DFT).
Просмотров 932 месяца назад
Oxygen Atom Orbitals. Performed using ab-initio method: Density Functional Theory (DFT).