Infrared spectra and pseudopotential calculations for NUO+, NUO, and NThO in solid neon

被引：75

作者：

Zhou, MF ^{[1
]}

Andrews, L ^{[1
]}

机构：

[1] Univ Virginia, Dept Chem, Charlottesville, VA 22901 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 1999年 / 111卷 / 24期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1063/1.480463

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The title cation and molecules have been prepared by reactions of laser-ablated metal cations and atoms with NO during condensation in excess neon at 4 K. Infrared fundamentals for the NUO and NThO molecules blue shift 1.6%-2.9% on going from argon to neon matrices and are calculated from 5.8% to 0.0% too high using density functional theory, GAUSSIAN 98, and pseudopotentials on the actinide metal. The isolated NUO+ cation, formed in previous gas-phase ion-molecule reactions, is characterized by new 1118.6 and 969.8 cm(-1) neon matrix absorptions. Two normal modes (isotopic frequencies) are accurately modeled by the calculations for NUO+, NUO, and NThO. The isolated NUO+ cation observed here provides a vibrational model for its important isoelectronic UO22+ analog, which has only been characterized in condensed phases where partial neutralization of the dication readily occurs. (C) 1999 American Institute of Physics. [S0021- 9606(99)01244-1].

引用

页码：11044 / 11049

页数：6

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