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- {{Short description|Quantum Computational Chemistry}} <!-- Note: The following pages were redirects to [[Quantum computational chemistry]] before draftification: ...29 KB (3,979 words) - 22:15, 11 November 2024
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- ...struct [[Configuration state function]]s (CSFs) in computational [[quantum chemistry]]. As reflected in its name, the method uses the mathematical properties of ...78| last1=Shavitt| first1=Isaiah| journal=International Journal of Quantum Chemistry| volume=14| pages=5–32}}</ref> introduced the graphical aspect (GUGA) drawi ...3 KB (431 words) - 10:28, 20 May 2023
- ...t s and p orbitals on the carbon atom can combine to form [[Hybridization (chemistry)|hybrids]] (sp<sup>3</sup> in the case of methane) which are directed towar ...Quantum mechanics|quantum]] system, such as an atomic orbital [[basis set (chemistry)|basis set]] used in molecular electronic structure calculations. In partic ...4 KB (557 words) - 00:32, 13 February 2025
- ...ch, J. Maruani, G. Delgado-Barrio and S. Wilson, ''Progress in Theoretical Chemistry and Physics'' '''19''', Springer (2009)</ref> [[Modern valence bond theory] [[Category:Theoretical chemistry]] ...4 KB (625 words) - 13:57, 4 November 2023
- ...conductor Clusters: Experiment and Theory |journal=The Journal of Physical Chemistry |volume=90 |issue=12 |pages=2555–2560 |doi=10.1021/j100403a003}}</ref> ...is the [[speed of light]]). This is useful for calculating the radius of a quantum dot from experimentally determined parameters. ...2 KB (356 words) - 13:06, 14 October 2024
- ...e spherical harmonics as a coefficient <math>c</math>.<ref>John C. Slater, Quantum Theory of Atomic Structure, McGraw-Hill (New York, 1960), Volume I</ref> Th [[Category:Quantum chemistry]] ...3 KB (539 words) - 23:47, 15 July 2022
- {{Short description|Theorem in quantum chemistry}} ...nd that the solution is a linear combination of pre-specified [[basis set (chemistry)|basis functions]]. ...7 KB (1,002 words) - 19:06, 19 August 2024
- In [[quantum chemistry]], the '''Dunham expansion''' is an expression for the rotational-vibration ...ional]] and [[Rigid rotor#Quantum mechanical linear rigid rotor|rotational quantum numbers]], and <math>\Omega</math> is the projection of <math>J</math> alon ...2 KB (352 words) - 21:01, 22 August 2021
- In [[theoretical chemistry]], the '''Empirical Valence Bond''' ('''EVB''') approach is an approximatio ...ates are [[valence bond]] descriptions of the [[reactant]]s and [[Product (chemistry)|products]] of the reaction. The function that gives the [[Ground state|gro ...4 KB (588 words) - 12:40, 8 September 2023
- |genre = [[Computational Chemistry]] ...of the exchange matrix with permutational symmetry | journal = Theoretical Chemistry Accounts: Theory, Computation, and Modeling | volume = 104 | issue = 5 | pa ...5 KB (664 words) - 20:35, 17 September 2024
- [[Category:Quantum chemistry]] [[Category:Physical chemistry]] ...4 KB (528 words) - 12:18, 17 July 2023
- ...mputational chemistry]], '''orbital-free density functional theory''' is a quantum mechanical approach to [[electronic structure]] determination which is base [[Category:Computational chemistry]] ...3 KB (510 words) - 00:21, 19 July 2022
- is an algorithm that is used in [[quantum chemistry]] in: Modern Techniques in Computational Chemistry (MOTECC-91), ...8 KB (1,250 words) - 20:11, 12 March 2024
- ...chemistry, quantum features of scattering atoms, as well as numerous other quantum phenomena. Though a pendulum not subject to the small-angle approximation ...ian mechanics]] from classical mechanics, one can develop a [[Hamiltonian (quantum mechanics)|Hamiltonian]] for the system. A simple pendulum has one general ...5 KB (787 words) - 19:30, 14 December 2022
- ...number is given a letter associated with it. In many areas of physics and chemistry, atomic orbitals are described with [[spectroscopic notation]] (1s, 2s, 2p, ! colspan="4" style="text-align:center"| [[Quantum numbers]] ...4 KB (504 words) - 17:27, 7 March 2023
- Within [[computational chemistry]], the '''Slater–Condon rules''' express integrals of one- and two-body ope ...in rules'''.<ref>{{cite journal|last=Löwdin|first=Per-Olov|year=1955|title=Quantum Theory of Many-Particle Systems. I. Physical Interpretations by Means of De ...7 KB (1,026 words) - 17:23, 3 December 2024
- In [[computational chemistry]], the '''Fukui function''' or '''frontier function''' is a function that d ...lus electrons into the LUMO.<ref>C. J. Cramer, Essentials of computational chemistry: theories and models, (Chichester, John Wiley, 2002)</ref> ...4 KB (645 words) - 18:31, 20 March 2022
- ...<math>v_{\mathfrak D}</math> can be identified as an effective vibrational quantum number at dissociation. ...a boundary between the region where electron exchange ([[Quantum mechanics|quantum-mechanical]]) terms are prominent, and the region where atoms and molecules ...4 KB (525 words) - 13:49, 30 August 2024
- In fields like [[computational chemistry]] and [[Solid-state physics|solid-state]] and [[Condensed matter physics|co {{cite book |author=Albert Messiah |title=Quantum Mechanics |year= 1999 |publisher= Dover Publications|isbn=0-486-40924-4 }} ...12 KB (1,914 words) - 14:39, 17 September 2021
- ...1/acs.inorgchem.5b01175 |journal=[[Inorganic Chemistry (journal)|Inorganic Chemistry]] |access-date=18 June 2021 |pages=11114–11120 |doi=10.1021/acs.inorgchem.5 ...éus |first1=H. J. |last2=Sharpe |first2=A. G. |title=Advances in Inorganic Chemistry and Radiochemistry |date=1977-09-01 |publisher=[[Academic Press]] |isbn=978 ...3 KB (407 words) - 09:36, 18 March 2024
- ...stic formulations of the [[De Broglie–Bohm theory]] of [[Quantum mechanics|quantum physics]]. |<u>Quantum non-equilibrium:</u> ...10 KB (1,406 words) - 14:48, 29 November 2023