An improved ab initio potential energy surface for N2-N2

被引：19

作者：

Jafari, MHK ^{[1
]}

Maghari, A ^{[1
]}

Shahbazian, S ^{[1
]}

机构：

[1] Univ Tehran, Dept Chem, Tehran, Iran

来源：

CHEMICAL PHYSICS | 2005年 / 314卷 / 1-3期

关键词：

N-2; dimer; intermolecular potential surface; MP2; method;

D O I：

10.1016/j.chemphys.2005.03.009

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：

A new four-dimensional potential energy surface has been developed for N-2 dimer. Ab initio calculations were performed with the cc-pVXZ correlation consistent basis set. For calculating the PES of the N2 dimer, we have chosen to follow the supermolecular Moller-Plesset perturbation theory up to second order (MP2). Our MP2 results show that the most stable structure of N-2 dimer is the slipped parallel form with theta(a). = 50, theta(b) = 50, phi= = 0 conformation with 7.7 a.u. and 487.6 mu H values of equilibrium distance and energy. (c) 2005 Elsevier B.V. All rights reserved.

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页码：249 / 262

页数：14

相关论文

共 45 条

[1] The N2-N2 system:: An experimental potential energy surface and calculated rotovibrational levels of the molecular nitrogen dimer [J].

Aquilanti, V ;

Bartolomei, M ;

Cappelletti, D ;

Carmona-Novillo, E ;

Pirani, F .

JOURNAL OF CHEMICAL PHYSICS, 2002, 117 (02) :615-627

[2] N-2-N-2 INTERACTION POTENTIAL FROM ABINITIO CALCULATIONS, WITH APPLICATION TO THE STRUCTURE OF (N-2)2 [J].

BERNS, RM ;

VANDERAVOIRD, A .

JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (11) :6107-6116

[3] DETERMINATION OF MOLECULAR MULTIPOLE MOMENTS AND POTENTIAL FUNCTION PARAMETERS OF NONPOLAR MOLECULES FROM FAR INFRARED-SPECTRA [J].

BIRNBAUM, G ;

COHEN, ER .

MOLECULAR PHYSICS, 1976, 32 (01) :161-167

[4] CALCULATION OF SMALL MOLECULAR INTERACTIONS BY DIFFERENCES OF SEPARATE TOTAL ENERGIES - SOME PROCEDURES WITH REDUCED ERRORS [J].

BOYS, SF ;

BERNARDI, F .

MOLECULAR PHYSICS, 1970, 19 (04) :553-&

[5] ELECTRIC FIELD-GRADIENT-INDUCED BIREFRINGENCE IN N-2, C2H6, C3H6, CL-2, N2O AND CH3F [J].

BUCKINGHAM, AD ;

GRAHAM, C ;

WILLIAMS, JH .

MOLECULAR PHYSICS, 1983, 49 (03) :703-710

[6] THEORETICAL-STUDIES OF VANDERWAALS MOLECULES AND INTERMOLECULAR FORCES [J].

BUCKINGHAM, AD ;

FOWLER, PW ;

HUTSON, JM .

CHEMICAL REVIEWS, 1988, 88 (06) :963-988

[7] An intermolecular potential for nitrogen from a multi-property analysis [J].

Cappelletti, D ;

Vecchiocattivi, F ;

Pirani, F ;

Heck, EL ;

Dickinson, AS .

MOLECULAR PHYSICS, 1998, 93 (03) :485-499

[8] Quantum dynamics of clusters on experimental potential energy surfaces:: Triplet and quintet O2-O2 surfaces and dimers of para-N2 with ortho- and para-N2 and with O2 [J].

Carmona-Novillo, E ;

Pirani, F ;

Aquilanti, V .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2004, 99 (05) :616-627

[9] ORIGINS OF STRUCTURE AND ENERGETICS OF VAN-DER-WAALS CLUSTERS FROM AB-INITIO CALCULATIONS [J].

CHALASINSKI, G ;

SZCZESNIAK, MM .

CHEMICAL REVIEWS, 1994, 94 (07) :1723-1765

[10] PROPERTIES OF LIQUID-NITROGEN .4. COMPUTER-SIMULATION [J].

CHEUNG, PSY ;

POWLES, JG .

MOLECULAR PHYSICS, 1975, 30 (03) :921-949

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