Two-dimensional h(2)o-cl(2) and h(2)o-br(2) potential surfaces: an ab initio study of ground and valence excited electronic States.

Two-dimensional h(2)o-cl(2) and h(2)o-br(2) potential surfaces: an ab initio study of ground and valence excited electronic States. Research Abstract Details 

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Two-dimensional h(2)o-cl(2) and h(2)o-br(2) potential surfaces: an ab initio study of ground and valence excited electronic States. Abstract Text:

Hernandez-Lamoneda,Victor Hugo Uc Rosas,Margarita I Bernal Uruchurtu,Nadine Halberstadt,Kenneth C Janda, Hernandez-Lamoneda,Victor Hugo Uc Rosas,Margarita I Bernal Uruchurtu,Nadine Halberstadt,Kenneth C Janda,

All electron ab initio calculations for the interaction of H2O with Cl2 and Br2 are reported for the ground state and the lowest triplet and singlet Pi excited states as a function of both the X-X and O-X bond lengths (X = Cl or Br). For the ground state and lowest triplet state, the calculations are performed with the coupled cluster singles, doubles, and perturbative triple excitation level of correlation using an augmented triple-zeta basis set. For the 1Pi state the multireference average quadratic coupled cluster technique was employed. For several points on the potential, the calculations were repeated with the augmented quadruple-zeta basis set. The ground-state well depths were found to be 917 and 1183 cm-1 for Cl2 and Br2, respectively, with the triple-zeta basis set, and they increased to 982 and 1273 cm-1 for the quadruple-zeta basis set. At the geometry of the ground-state minimum, the lowest energy state corresponding to the unperturbed 1Pi states of the halogens increases in energy by 637 and 733 cm-1, respectively, relative to the ground-state dissociation limit of the H2O-X2 complex. Adding the attractive ground-state interaction energy to that of the repulsive excited state predicts a blue-shift, relative to that of the free halogen molecules, of approximately 1600 cm-1 for H2O-Cl2 and approximately 2000 cm-1 for H2O-Br2. These vertical blue-shifts for the dimers are greater than the shift of the band maximum upon solvation of either halogen in liquid water.

Two-dimensional h(2)o-cl(2) and h(2)o-br(2) potential surfaces: an ab initio study of ground and valence excited electronic States. Publishing Authors By Initials

R Hernandez-Lamoneda,VH Rosas,MI Uruchurtu,N Halberstadt,KC Janda,R Hernandez-Lamoneda,VH Rosas,MI Uruchurtu,N Halberstadt,KC Janda,

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Two-dimensional h(2)o-cl(2) and h(2)o-br(2) potential surfaces: an ab initio study of ground and valence excited electronic States. Journal Published:

PUBLICATION TYPE: Journal Article

Journal: The journal of physical chemistry. A

VOLUME: 112

Page Numbers: 89-96

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ISSN: 1089-5639

DAY: 13

MONTH: 12

YEAR: 2007

Two-dimensional h(2)o-cl(2) and h(2)o-br(2) potential surfaces: an ab initio study of ground and valence excited electronic States. Information

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LANGUAGE: eng

NlmUniqueID: 9890903

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AFFILIATION: Centro de Investigaciones Químicas, UAEM, Cuernavaca, Mor. 62210, México.

Country: United States

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MEDLINETA: J Phys Chem A

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