SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .17. GEOMETRIES AND BINDING-ENERGIES OF 2ND-ROW MOLECULES - COMPARISON OF 3 BASIS SETS

被引：764

作者：

COLLINS, JB

SCHLEYER, PV

BINKLEY, JS

POPLE, JA

机构：

[1] PRINCETON UNIV, DEPT CHEM, PRINCETON, NJ 08540 USA

[2] CARNEGIE MELLON UNIV, DEPT CHEM, PITTSBURGH, PA 15213 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 1976年 / 64卷 / 12期

关键词：

D O I：

10.1063/1.432189

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：5142 / 5151

页数：10

共 101 条

[1] THEORETICAL STUDY OF STRUCTURE OF SOME TRIGONAL RADICALS [J].

AARONS, LJ ;

HILLIER, IH ;

GUEST, MF .

JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II, 1974, 70 :167-170

[2] THEORETICAL STUDY OF GEOMETRY OF PH3, PF3 AND THEIR GROUND IONIC STATES [J].

AARONS, LJ ;

GUEST, MF ;

HALL, MB ;

HILLIER, IH .

JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II, 1973, 69 (05) :643-647

[3] AB-INITIO LCAO-MO-SCF STUDY OF BONDING IN SIMPLEST PHOSPHORUS YLIDE [J].

ABSAR, I ;

VANWAZER, JR .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1972, 94 (07) :2382-&

[4] APPROXIMATION FOR GAUSSIAN D-ORBITAL EXPONENTS OF SECOND-ROW ATOMS FOR LCAO MO SCF STUDIES [J].

ABSAR, I ;

VANWAZER, JR .

CHEMICAL PHYSICS LETTERS, 1971, 11 (03) :310-&

[5]

ABSAR I, 1971, J PHYS CHEM-US, V75, P1360, DOI 10.1021/j100680a004

[6] ROTATIONAL BARRIER AND ELECTRONIC-STRUCTURE OF MONOMETHYLPHOSPHINE FROM AB-INITIO LCAO-MO-SCF CALCULATIONS [J].

ABSAR, I ;

VANWAZER, JR .

JOURNAL OF CHEMICAL PHYSICS, 1972, 56 (03) :1284-&

[7]

Absar I, 1971, CHEM COMMUN, P611

[8] PNO-CI (PAIR NATURAL-ORBITAL CONFIGURATION INTERACTION) AND CEPA-PNO (COUPLED ELECTRON PAIR APPROXIMATION WITH PAIR NATURAL ORBITALS) CALCULATIONS OF MOLECULAR SYSTEMS .3. MOLECULES MGH2, ALH3, SIH4, PH3 (PLANAR AND PYRAMIDAL), H2S, HCL, AND AR ATOM [J].

AHLRICHS, R ;

KEIL, F ;

LISCHKA, H ;

KUTZELNIGG, W ;

STAEMMLER, V .

JOURNAL OF CHEMICAL PHYSICS, 1975, 63 (01) :455-463

[9] CONFORMATIONAL STUDY OF MGF2 MOLECULE BY A-PRIORI AND SEMIEMPIRICAL CALCULATIONS [J].

ALLAVENA, M ;

BESNAINOU, S .

JOURNAL OF MOLECULAR STRUCTURE, 1972, 11 (03) :439-+

[10] AB-INITIO STUDY OF ELECTRONIC-STRUCTURES AND HEATS OF FORMATION OF SOME ADDUCTS OF BORON-TRIFLUORIDE [J].

ARCHIBAL.RM ;

ARMSTRON.DR ;

PERKINS, PG .

JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II, 1973, 69 (12) :1793-1800

← 1 2 3 4 5 6 7 8 9 10 →