Ab initio studies on the NO(X2II) - O2(X3 σg-) van der Waals complexes in the doublet state

被引：1
|
作者：
Grein, Friedrich [1 ]
机构：
[1] Univ New Brunswick, Dept Chem, POB 4400, Fredericton, NB E3B 5A3, Canada
来源：
MOLECULAR PHYSICS | 2020年 / 118卷 / 03期
基金：
加拿大自然科学与工程研究理事会;
关键词：
Nitric oxide; oxygen; NO-O-2 van der Waals complex; doublet state; ab initio methods; CASSCF; CASPT2; MRCI; UCCSD(T); vibrational frequencies; MULTIREFERENCE PERTURBATION-THEORY; BASIS-SET CONVERGENCE; NITRIC-OXIDE; SIMULTANEOUS-OPTIMIZATION; CORRELATED CALCULATIONS; CENTER-DOT; NO; ENERGY; KINETICS; AUTOXIDATION;
D O I：
10.1080/00268976.2019.1606463
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：
UCCSD(T) and CASPT2 geometry optimisations were performed on six different structures of NO-O-2 complexes in doublet states, using aug-cc-pVXZ basis sets up to X = 5. MRCI calculations were carried out at optimised UCCSD(T) and CASPT2 geometries. The most stable structure has NO and O-2 arranged nearly parallel in the (2)A '' state, with a counterpoise adjusted dissociation energy D-e of 179 cm(-1) (UCCSD(T) results). For the X-shaped (2)A ' isomer D-e = 144 cm(-1). C-2v structures have D-e values between 115 and 121 cm(-1), whereas linear structures are least stable. The closest and distances are 3.1-3.4 angstrom. The X-shaped (2)A '' isomer is not stable. The results are discussed and compared with values for other complexes. [GRAPHICS] .
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页数：8
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