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] .

引用

页数：8

共 43 条

[1] A simple and efficient CCSD(T)-F12 approximation
Adler, Thomas B.
Knizia, Gerald
Werner, Hans-Joachim
[J]. JOURNAL OF CHEMICAL PHYSICS, 2007, 127 (22)
[2] A new, fully ab initio investigation of the NO(X 2Π)Ar system.: I.: Potential energy surfaces and inelastic scattering
Alexander, MH
[J]. JOURNAL OF CHEMICAL PHYSICS, 1999, 111 (16) : 7426 - 7434
[3] The asymmetric dimer N2-O2:: Characterization of the potential energy surface and quantum mechanical calculation of rotovibrational levels
Aquilanti, V
Bartolomei, M
Carmona-Novillo, E
Pirani, F
[J]. JOURNAL OF CHEMICAL PHYSICS, 2003, 118 (05) : 2214 - 2222
[4] State-to-state differential cross sections for rotationally inelastic collisions of NO(2Π1/2,j≤2.5) with CO(1Σ+) and O2(3Σg-) at a kinetic energy of 442cm-1
Bacon, JA
Giese, CF
Gentry, WR
[J]. JOURNAL OF CHEMICAL PHYSICS, 1998, 108 (08) : 3127 - 3133
[5] The intermolecular potentials of the O2-O2 dimer:: a detailed ab initio study of the energy splittings for the three lowest multiplet states
Bartolomei, Massimiliano
Hernandez, Marta I.
Campos-Martinez, Jose
Carmona-Novillo, Estela
Hernandez-Lamoneda, Ramon
[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2008, 10 (35) : 5374 - 5380
[6] A MATRIX-ISOLATION-INFRARED SPECTROSCOPIC STUDY OF THE REACTIONS OF NITRIC-OXIDE WITH OXYGEN AND OZONE
BHATIA, SC
HALL, JH
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1980, 84 (24) : 3255 - 3259
[7] INELASTIC-SCATTERING OF NO((II)-I-2) WITH ATOMIC AND MOLECULAR COLLIDERS - ROTATIONAL AND FINE-STRUCTURE EXCITATIONS
BIELER, CR
SANOV, A
REISLER, H
[J]. CHEMICAL PHYSICS LETTERS, 1995, 235 (3-4) : 175 - 182
[8] CALCULATION OF SMALL MOLECULAR INTERACTIONS BY DIFFERENCES OF SEPARATE TOTAL ENERGIES - SOME PROCEDURES WITH REDUCED ERRORS
BOYS, SF
BERNARDI, F
[J]. MOLECULAR PHYSICS, 1970, 19 (04) : 553 - &
[9] Angular distributions for the inelastic scattering of NO(X2Π) with O2(X3Σg-)
Brouard, M.
Gordon, S. D. S.
Nichols, B.
Squires, E.
Walpole, V.
Aoiz, F. J.
Stolte, S.
[J]. JOURNAL OF CHEMICAL PHYSICS, 2017, 146 (20) : 204304
[10] The kinetics of the reaction between NO and O2 as studied by a novel approach
Caccia, S
Denisov, I
Perrella, M
[J]. BIOPHYSICAL CHEMISTRY, 1999, 76 (01) : 63 - 72

← 1 2 3 4 5 →