Geometries and energy separations of low-lying states of YNH and NYH
- Department of Chemistry, Arizona State University, Tempe, Arizona 85287-1604 (USA)
Complete active-space multiconfiguration self--consistent field followed by multireference configuration-interaction calculations are carried out on low-lying electronic states of YNH and NYH. We find the {ital X} {sup 2}{Sigma}{sup +} linear state of Y--N--H to be 55 kcal/mol more stable than the bent NYH and 59 kcal/mol more stable than the linear N--Y--H. Our calculations confirm the recent assignment of the first observed spectra generated by laser vaporization of Y metal + He/NH{sub 3}. The theoretical dipole moment of the Y--N--H molecule (3.06 D) is in excellent agreement with an experimental value of 3.06 D obtained by Simard {ital et} {ital al}. The theoretical Y--N and N--H bond lengths are also in good agreement with the experimental results.
- DOE Contract Number:
- FG02-86ER13558
- OSTI ID:
- 6162401
- Journal Information:
- Journal of Chemical Physics; (USA), Vol. 93:9; ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
NITROGEN HYDRIDES
ELECTRONIC STRUCTURE
YTTRIUM HYDRIDES
BOND LENGTHS
CONFIGURATION INTERACTION
DIPOLE MOMENTS
EXCITED STATES
ISOMERS
RADIATIVE CORRECTIONS
STABILITY
CORRECTIONS
DIMENSIONS
ENERGY LEVELS
HYDRIDES
HYDROGEN COMPOUNDS
LENGTH
NITROGEN COMPOUNDS
TRANSITION ELEMENT COMPOUNDS
YTTRIUM COMPOUNDS
640302* - Atomic
Molecular & Chemical Physics- Atomic & Molecular Properties & Theory
400201 - Chemical & Physicochemical Properties