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Each O–O bond has two positions for a proton, leading to 2 2N possible configurations. However, among the 16 possible configurations associated with each oxygen, only 6 are energetically favorable, maintaining the H 2 O molecule constraint. Then an upper bound of the numbers that the ground state can take is estimated as Ω < 2 2N ( 6 / 16 ...
Configuration interaction (CI) is a post-Hartree–Fock linear variational method for solving the nonrelativistic Schrödinger equation within the Born–Oppenheimer approximation for a quantum chemical multi-electron system. Mathematically, configuration simply describes the linear combination of Slater determinants used for the
When S > L there are only 2L+1 orientations of total angular momentum possible, ranging from S+L to S-L. [2] [3] The ground state of the nitrogen atom is a 4 S state, for which 2S + 1 = 4 in a quartet state, S = 3/2 due to three unpaired electrons. For an S state, L = 0 so that J can only be 3/2 and there is only one level even though the ...
The ground state of a quantum-mechanical system is its stationary state of lowest energy; the energy of the ground state is known as the zero-point energy of the system. An excited state is any state with energy greater than the ground state. In quantum field theory, the ground state is usually called the vacuum state or the vacuum.
It is a special case of the configuration interaction method in which all Slater determinants (or configuration state functions, CSFs) of the proper symmetry are included in the variational procedure (i.e., all Slater determinants obtained by exciting all possible electrons to all possible virtual orbitals, orbitals which are unoccupied in the electronic ground state configuration).
For example, the nitrogen atom ground state has three unpaired electrons of parallel spin, so that the total spin is 3/2 and the multiplicity is 4. The lower energy and increased stability of the atom arise because the high-spin state has unpaired electrons of parallel spin, which must reside in different spatial orbitals according to the Pauli ...
This website is also cited in the CRC Handbook as source of Section 1, subsection Electron Configuration of Neutral Atoms in the Ground State. 91 Pa : [Rn] 5f 2 (3 H 4) 6d 7s 2; 92 U : [Rn] 5f 3 (4 I o 9/2) 6d 7s 2; 93 Np : [Rn] 5f 4 (5 I 4) 6d 7s 2; 103 Lr : [Rn] 5f 14 7s 2 7p 1 question-marked; 104 Rf : [Rn] 5f 14 6d 2 7s 2 question-marked
The configuration that corresponds to the lowest electronic energy is called the ground state. Any other configuration is an excited state. As an example, the ground state configuration of the sodium atom is 1s 2 2s 2 2p 6 3s 1, as deduced from the Aufbau principle (see below).