Global permutationally invariant potential energy surface for ozone forming reaction

被引：48

作者：

Ayouz, Mehdi ^{[1
,2
]}

Babikov, Dmitri ^{[1
]}

机构：

[1] Marquette Univ, Dept Chem, Milwaukee, WI 53201 USA

[2] Ecole Cent Paris, Lab Genie Proc & Mat, F-92295 Chatenay Malabry, France

来源：

JOURNAL OF CHEMICAL PHYSICS | 2013年 / 138卷 / 16期

基金：

美国国家科学基金会;

关键词：

AB-INITIO; TEMPERATURE-DEPENDENCE; DISSOCIATION THRESHOLD; VIBRATIONAL-SPECTRA; METASTABLE STATES; CYCLIC-N-3; MOLECULES;

D O I：

10.1063/1.4799915

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：

We constructed new global potential energy surface for O + O-2 -> O-3 reaction. It is based on high level electronic structure theory calculations and employs fitting by permutationally invariant polynomial functions. This method of surface construction takes full advantage of permutation symmetry of three O nuclei and allows reducing dramatically the number of ab initio data points needed for accurate surface representation. New potential energy surface offers dramatic improvement over older surface of ozone in terms of dissociation energy and behavior along the minimum energy path. It can be used to refine the existing theories of ozone formation. (C) 2013 American Institute of Physics.

引用

页数：10

共 40 条

[1] Improved Potential Energy Surface of Ozone Constructed Using the Fitting by Permutationally Invariant Polynomial Function [J].

Ayouz, Mehdi ;

Babikov, Dmitri .

ADVANCES IN PHYSICAL CHEMISTRY, 2012,

[2] Cyclic-N3.: II.: Significant geometric phase effects in the vibrational spectra -: art. no. 044315 [J].

Babikov, D ;

Kendrick, BK ;

Zhang, P ;

Morokuma, K .

JOURNAL OF CHEMICAL PHYSICS, 2005, 122 (04)

[3] Cyclic-N3.: I.: An accurate potential energy surface for the ground doublet electronic state up to the energy of the 2A2/2B1 conical intersection [J].

Babikov, D ;

Zhang, P ;

Morokuma, K .

JOURNAL OF CHEMICAL PHYSICS, 2004, 121 (14) :6743-6749

[4] Formation of ozone: Metastable states and anomalous isotope effect [J].

Babikov, D ;

Kendrick, BK ;

Walker, RB ;

Pack, RT ;

Fleurat-Lesard, P ;

Schinke, R .

JOURNAL OF CHEMICAL PHYSICS, 2003, 119 (05) :2577-2589

[5] Metastable states of ozone calculated on an accurate potential energy surface [J].

Babikov, D ;

Kendrick, BK ;

Walker, RB ;

Pack, RT ;

Fleurat-Lesard, P ;

Schinke, R .

JOURNAL OF CHEMICAL PHYSICS, 2003, 118 (14) :6298-6308

[6] The infrared spectrum of cyclic-N3: Theoretical prediction [J].

Babikov, Dmitri ;

Kendrick, Brian K. .

JOURNAL OF CHEMICAL PHYSICS, 2010, 133 (17)

[7] Ab-Initio-Based Potential Energy Surfaces for Complex Molecules and Molecular Complexes [J].

Bowman, J. M. ;

Braams, B. J. ;

Carter, S. ;

Chen, C. ;

Czako, G. ;

Fu, B. ;

Huang, X. ;

Kamarchik, E. ;

Sharma, A. R. ;

Shepler, B. C. ;

Wang, Y. ;

Xie, Z. .

JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2010, 1 (12) :1866-1874

[8] Roaming Radicals [J].

Bowman, Joel M. ;

Shepler, Benjamin C. .

ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 62, 2011, 62 :531-553

[9] Permutationally invariant potential energy surfaces in high dimensionality [J].

Braams, Bastiaan J. ;

Bowman, Joel M. .

INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY, 2009, 28 (04) :577-606

[10] Communication: Highly accurate ozone formation potential and implications for kinetics [J].

Dawes, Richard ;

Lolur, Phalgun ;

Ma, Jianyi ;

Guo, Hua .

JOURNAL OF CHEMICAL PHYSICS, 2011, 135 (08)

← 1 2 3 4 →