Compatibility restrictions in the theory of antiresonance line shapes
The quasicontinuum correlation parameters that occur in the theory of antiresonance line shapes and radiationless decay, by virtue of being defined in terms of averages over the same set of quasiconti...
The quasicontinuum correlation parameters that occur in the theory of antiresonance line shapes and radiationless decay, by virtue of being defined in terms of averages over the same set of quasiconti...
Quantum statistical mechanical (QSM) approach to molecular relaxation phenomena: An irreversible thermodynamic theory for radiationless transitions
The quantum statistical mechanical (QSM) approach to molecular relaxation phenomena is extended to allow for nonexponential decay and the incorporation of external disturbances. Microscopic models can...
The quantum statistical mechanical (QSM) approach to molecular relaxation phenomena is extended to allow for nonexponential decay and the incorporation of external disturbances. Microscopic models can...
Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions
J. Chem. Phys. 72, 650 (1980); doi:10.1063/1.438955
Issue Date: 1 January 1980
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A contracted Gaussian basis set (6-311G**) is developed by optimizing exponents and coefficients at the Møller–Plesset (MP) second-order level for the ground states of first-row atoms. This has a triple split in the valence s and p shells together with a single set of uncontracted polarization functions on each atom. The basis is tested by computing structures and energies for some simple molecules at various levels of MP theory and comparing with experiment.
The Journal of Chemical Physics is copyrighted by The American Institute of Physics.
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KEYWORDS and PACS
MOLECULAR ORBITAL METHOD,
SELF=(HYPHEN)=CONSISTENT FIELD,
WAVE FUNCTIONS,
HYDROGEN,
HELIUM,
POLARIZATION,
ELECTRONIC STRUCTURE,
GROUND STATE
- 31.20.Ej
Electronic structure of atoms and molecules: theory Specific calculations and results Ab initio LCAO and GO SCF calculations - YEAR: 1980
PUBLICATION DATA
0021-9606 (print)
1089-7690 (online)
AIP
REFERENCES (9)
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