A self-consistent field wavefunction suited for calculation of the electric field gradient in HCl
Keyword(s):
A single-centre basis set on Cl is developed for an SCF calculation on HCl to give an accurate expectation value for the electric field gradient at the Cl nucleus. The SCF energy, orbital eigenvalues, dipole moment, molecular electric quadrupole moment, Hellmann–Feynman force on Cl and virial ratio are also reported, and the variation of the electric field gradient at Cl with changes in internuclear distance is examined.
2010 ◽
Vol 114
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pp. 228-234
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2010 ◽
Vol 114
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pp. 235-241
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1978 ◽
Vol 74
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pp. 1-10
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2003 ◽
Vol 101
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pp. 2115-2124
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1969 ◽
Vol 72
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pp. 321-324
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2004 ◽
Vol 4
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pp. 365-380
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2003 ◽
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pp. 7329
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2000 ◽
Vol 326
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pp. 269-276
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2007 ◽
Vol 62
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pp. 711-715
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1986 ◽
Vol 41
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pp. 163-165
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