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- ...cules can be obtained by numerical determination of the eigenvalues of the molecular Hamiltonian, (i.e., by solution of the associated time-independent Schrödinger equatio ...their mechanical dimensions are so minute that they can be neglected. The molecular Hamiltonian is then a sum of several energy terms. The major ones are the [[Coulomb's31 KB (4,757 words) - 02:20, 27 October 2013
- *A readable and thorough discussion on the spin terms in the molecular Hamiltonian is in: [[Roy McWeeny|R. McWeeny]], ''Methods of Molecular Quantum Mechanics212 bytes (30 words) - 02:20, 27 October 2013
- 12 bytes (1 word) - 21:52, 10 November 2007
- 182 bytes (23 words) - 01:03, 27 July 2009
- Auto-populated based on [[Special:WhatLinksHere/Molecular Hamiltonian]]. Needs checking by a human.678 bytes (85 words) - 18:36, 11 January 2010
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- *A readable and thorough discussion on the spin terms in the molecular Hamiltonian is in: [[Roy McWeeny|R. McWeeny]], ''Methods of Molecular Quantum Mechanics212 bytes (30 words) - 02:20, 27 October 2013
- {{r|Molecular Hamiltonian}}550 bytes (65 words) - 14:24, 19 October 2010
- {{r|Molecular Hamiltonian}}625 bytes (78 words) - 18:37, 11 January 2010
- Auto-populated based on [[Special:WhatLinksHere/Molecular Hamiltonian]]. Needs checking by a human.678 bytes (85 words) - 18:36, 11 January 2010
- {{r|Molecular Hamiltonian}}646 bytes (80 words) - 11:28, 11 January 2010
- {{r|Molecular Hamiltonian}}949 bytes (118 words) - 16:12, 11 January 2010
- {{r|Molecular Hamiltonian}}460 bytes (59 words) - 16:44, 11 January 2010
- {{r|Molecular Hamiltonian}}552 bytes (70 words) - 16:10, 11 January 2010
- {{r|Molecular Hamiltonian}}1 KB (143 words) - 10:13, 9 May 2011
- {{r|Molecular Hamiltonian}}572 bytes (74 words) - 21:40, 11 January 2010
- {{r|Molecular Hamiltonian}}548 bytes (70 words) - 18:01, 11 January 2010
- {{r|Molecular Hamiltonian}}598 bytes (75 words) - 20:17, 11 January 2010
- {{r|Molecular Hamiltonian}}748 bytes (97 words) - 20:03, 11 January 2010
- {{r|Molecular Hamiltonian}}704 bytes (87 words) - 17:05, 11 January 2010
- {{r|Molecular Hamiltonian}}777 bytes (99 words) - 16:15, 11 January 2010
- {{r|Molecular Hamiltonian}}2 KB (229 words) - 09:18, 6 March 2024
- {{r|Molecular Hamiltonian}}1 KB (141 words) - 11:57, 28 July 2011
- {{r|Molecular Hamiltonian}}1 KB (142 words) - 17:58, 17 April 2010
- {{r|Molecular Hamiltonian}}2 KB (218 words) - 12:57, 15 March 2024
- {{r|Molecular Hamiltonian}}2 KB (229 words) - 09:18, 6 March 2024
- ...[Molecular Hamiltonian#Clamped nucleus (electronic) Hamiltonian|electronic molecular Hamiltonian]]. This is called determining the '''electronic structure''' of the molecul ...step can consist of solving the [[Schrödinger equation]] with the total [[molecular Hamiltonian]] in order to study the motion of molecules. Direct solution of the Schröd9 KB (1,219 words) - 14:19, 19 October 2010
- {{r|Molecular Hamiltonian}}2 KB (289 words) - 12:57, 15 March 2024
- ...cules can be obtained by numerical determination of the eigenvalues of the molecular Hamiltonian, (i.e., by solution of the associated time-independent Schrödinger equatio ...their mechanical dimensions are so minute that they can be neglected. The molecular Hamiltonian is then a sum of several energy terms. The major ones are the [[Coulomb's31 KB (4,757 words) - 02:20, 27 October 2013
- ...''T''<sub>nuc</sub> is subtracted from the total [[Molecular Hamiltonian|molecular Hamiltonian]]. In the remaining electronic Hamiltonian ''H''<sub>elec</sub> the nuclear ...total (electrons and nuclei) ''exact'' non-relativistic, time-independent molecular Hamiltonian (from hereon the notation is shortened, nuc to n and elec to e):20 KB (3,194 words) - 03:34, 8 November 2013
- ...''') does not depend on '''F'''. It is an eigenfunction of the field-free molecular Hamiltonian ''H''<sub>0</sub>. This function is not perturbed by ''V'', and is referred17 KB (2,690 words) - 01:15, 22 September 2009
- ...ucts of AOs, centered on different nuclei, and operators arising from the molecular Hamiltonian. Before 1970, when computers were still in their infancy, the computation o ...inciple]] which is based on the fact that the [[expectation value]] of the molecular Hamiltonian has a lower bound. An expectation value contains by definition the same wav20 KB (3,082 words) - 17:39, 9 December 2008
- ...[[wave function]]s with this energy would be [[eigenfunction]]s of the [[molecular Hamiltonian]]. When energy degeneracy of a molecular state would arise, the '''Jahn-Tel21 KB (3,426 words) - 23:58, 27 October 2013
- ...tic energy terms couple the vibrational with the rotational motions. See [[Molecular Hamiltonian#Watson's nuclear motion Hamiltonian|Watson's Hamiltonian]] for the explicit20 KB (3,213 words) - 02:14, 23 February 2010
- ...molecular effects is contained in a nonrelativistic energy operator, the [[molecular Hamiltonian]]. This operator consists only of kinetic energies and Coulomb interactions56 KB (8,720 words) - 07:31, 20 April 2024