Results 151 to 160 of about 8,134,055 (212)

Accurate evaluation of molecular potential energy functions through vibrational quantum defect analysis. [PDF]

Sci Rep
Jelassi H, Horchani R, Zaouak A.
europepmc   +1 more source

Damped Linear Response TDDFT with Range-Separated Functionals and Density Fitting. [PDF]

J Phys Chem A
D'Antoni P, Toffoli D, Stener M.
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First Principles Rovibronic Absorption Spectra of HF Molecule. [PDF]

J Comput Chem
Abu El Kher N, Shibli M, Korek M, Yurchenko SN, Tennyson J, El-Kork N.   +5 more
europepmc   +1 more source

Transient X‑ray Absorption Signatures of Photodissociation Pathways and Conical Intersection Dynamics in Phenol. [PDF]

JACS Au
Ge G, Wang SY, Hua W.
europepmc   +1 more source

Competition between electron transfer and reactive capture in ion-molecule reactions at low collision energies: isotopic and stereodynamic effects in the reactions of CH₃F with H₂⁺, HD⁺ and D₂^.

Phys Chem Chem Phys
Hahn R, Schlander D, Richardson JO, Softley TP, Merkt F.   +4 more
europepmc   +1 more source

Pseudopotential Theory of Atomic and Molecular Rydberg States

The Journal of Chemical Physics, 1966
In this paper we present a description of atomic and molecular Rydberg states using an effective Hamiltonian in the one-electron Hartree—Fock approximation. A pseudopotential is introduced to ensure the orthogonality of the Rydberg orbitals to the core. The core is represented by the ground-state wavefunction of the corresponding positive ion. In order
Hazi, Andrew A.U., Rice, Stuart
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Theory of Molecular Rydberg States

, 2011
Molecular Rydberg states have many unusual properties, lending themselves to a diverse range of experimental applications. This book is designed to unravel the mysteries of molecular Rydberg states that lie beyond the scope of accepted spectroscopic theories.
Child, M S
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Molecular Rydberg states. VII. Water

The Journal of Chemical Physics, 1977
The optical absorption spectra of H2O and D2O are reported at various pressures for 2000?λ?950 Å. The 1670 Å band is vibrationally structured (ν2 bend) and the excited 1B1 state contains a considerable intravalence 4a1 component. The 1280 Å state 3sa1; 1A1 is linear and dominantly Rydberg.
H. -t. Wang, W. S. Felps, S. P. McGlynn
openaire   +3 more sources