ABINITIO STUDIES OF CHEMICAL-EQUILIBRIA - REFINED APPROACH TO THE REACTION NH2- + H2REVERSIBLENH3 + H-

被引：0

作者：

CARSKY, P ^{[1
]}

ZAHRADNIK, R ^{[1
]}

URBAN, M ^{[1
]}

KELLO, V ^{[1
]}

机构：

[1] COMENIUS UNIV, FAC SCI, DEPT PHYS CHEM, CS-81631 BRATISLAVA, CZECHOSLOVAKIA

来源：

CHEMICAL PHYSICS LETTERS | 1979年 / 61卷 / 01期

关键词：

D O I：

暂无

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：

引用

页码：85 / 87

页数：3

共 20 条

[1]

AHLRICHS R, 1977, COMMUNICATION

[2] CHEMICAL-EQUILIBRIUM OF NH2- + H2 = H- + NH3 AND DETERMINATION OF DOO (NH2-H) [J].

BOHME, DK ;

HEMSWORT.RS ;

RUNDLE, HW .

JOURNAL OF CHEMICAL PHYSICS, 1973, 59 (01) :77-81

[3] 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-&

[4]

CARSKY P, UNPUBLISHED

[5] GAUSSIAN BASIS FUNCTIONS FOR USE IN MOLECULAR CALCULATIONS .1. CONTRACTION OF (9S5P) ATOMIC BASIS SETS FOR FIRST-ROW ATOMS [J].

DUNNING, TH .

JOURNAL OF CHEMICAL PHYSICS, 1970, 53 (07) :2823-+

[6] ACCURACY OF AH EQUILIBRIUM GEOMETRIES BY SINGLE DETERMINANT MOLECULAR-ORBITAL THEORY [J].

HARIHARAN, PC ;

POPLE, JA .

MOLECULAR PHYSICS, 1974, 27 (01) :209-214

[7] MOLECULAR REORGANIZATION UPON IONIZATION AND EXCITATION - NH2, NH2+, AND NH2- SYSTEMS [J].

HEATON, MM ;

COWDRY, R .

JOURNAL OF CHEMICAL PHYSICS, 1975, 62 (08) :3002-3009

[8] GAUSSIAN-TYPE FUNCTIONS FOR POLYATOMIC SYSTEMS .I. [J].

HUZINAGA, S .

JOURNAL OF CHEMICAL PHYSICS, 1965, 42 (04) :1293-&

[9] ABINITIO STUDIES OF CHEMICAL-EQUILIBRIA - APPLICATION OF MANY-BODY RAYLEIGH-SCHRODINGER PERTURBATION-THEORY UP TO 3RD ORDER TO PROTON AFFINITY OF WATER [J].

KELLO, V ;

URBAN, M ;

HUBAC, I ;

CARSKY, P .

CHEMICAL PHYSICS LETTERS, 1978, 58 (01) :83-86

[10] ACCURATE ELECTRONIC WAVE FUNCTIONS FOR THE H-2 MOLECULE [J].

KOLOS, W ;

ROOTHAAN, CCJ .

REVIEWS OF MODERN PHYSICS, 1960, 32 (02) :219-232

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