1983
DOI: 10.1063/1.445134
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Natural bond orbital analysis of near-Hartree–Fock water dimer

Abstract: We have carried out a natural bond orbital analysis of hydrogen bonding in the water dimer for the near-Hartree–Fock wave function of Popkie, Kistenmacher, and Clementi, extending previous studies based on smaller basis sets and less realistic geometry. We find that interactions which may properly be described as ‘‘charge transfer’’ (particularly the n-σ*OH interaction along the H-bond axis) play a critical role in the formation of the hydrogen bond, and without these interactions the water dimer would be 3–5 … Show more

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Cited by 2,927 publications
(1,292 citation statements)
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“…(1) and (3) are available from the thermochemical analyses based on statistical mechanics expressions using the ideal gas, rigid rotator, and harmonic oscillator approximations [26], where DH 0 gas is zero-point energy available from frequency calculation. Natural bond orbital (NBO) analyses [27][28][29] have been also performed to corroborate the results as estimated from the MP2 and DFT calculations. DG calculations have been done by subtracting free Gibbs energy (from vibrational analysis) (Eq.…”
Section: Methodssupporting
confidence: 53%
“…(1) and (3) are available from the thermochemical analyses based on statistical mechanics expressions using the ideal gas, rigid rotator, and harmonic oscillator approximations [26], where DH 0 gas is zero-point energy available from frequency calculation. Natural bond orbital (NBO) analyses [27][28][29] have been also performed to corroborate the results as estimated from the MP2 and DFT calculations. DG calculations have been done by subtracting free Gibbs energy (from vibrational analysis) (Eq.…”
Section: Methodssupporting
confidence: 53%
“…NBO is part of a more comprehensive framework which comprises a sequence of transformations from the input basis set (non-orthogonal atomic orbitals (AOs)) to various localized orthonormal basis sets (natural atomic orbitals (NAOs), hybrid orbitals (NHOs), bond orbitals (NBOs), and localised molecular orbitals (NLMOs)) [21,[53][54][55]:…”
mentioning
confidence: 99%
“…Os cálculos de NBO [16][17][18][19][20][21][22] foram realizados utilizando-se o funcional de densidade B3LYP 44-46 com a função de base cc-pVTZ, obtendo-se, assim, as energias de interações hiperconjugativas entre orbitais ligantes e antiligantes, ocupações eletrônicas e o cará-ter s dos átomos que constituem os orbitais das ligações envolvidas nos acoplamentos 1 J CH .…”
Section: Aspectos Computacionaisunclassified