COUNTERPOISE-CORRECTED SCF AND GORDON-KIM ELECTRON-GAS INTERACTION POTENTIALS FOR NH3-HE

被引：23

作者：

DAVIS, SL ^{[1
]}

BOGGS, JE ^{[1
]}

MEHROTRA, SC ^{[1
]}

机构：

[1] TATA INST FUNDAMENTAL RES,BOMBAY 400005,INDIA

来源：

JOURNAL OF CHEMICAL PHYSICS | 1979年 / 71卷 / 03期

关键词：

D O I：

10.1063/1.438445

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：1418 / 1425

页数：8

共 37 条

[1] 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-&

[2] BASIS SET EFFECTS IN SCF CALCULATIONS OF INTERACTION ENERGY BETWEEN CLOSED-SHELL ATOMS [J].

BULSKI, M ;

CHALASINSKI, G .

THEORETICA CHIMICA ACTA, 1977, 44 (04) :399-404

[3] AB INITIO COMPUTATIONS IN ATOMS AND MOLECULES [J].

CLEMENTI, E .

IBM JOURNAL OF RESEARCH AND DEVELOPMENT, 1965, 9 (01) :2-&

[4] ELECTRON-GAS MODEL FOR OPEN SHELL-CLOSED SHELL INTERACTIONS .2. APPLICATION TO ALKALI MONOXIDES [J].

CLUGSTON, MJ ;

GORDON, RG .

JOURNAL OF CHEMICAL PHYSICS, 1977, 66 (01) :244-247

[5] ELECTRON-GAS MODEL FOR OPEN SHELL-CLOSED SHELL INTERACTIONS .1. APPLICATION TO EMISSION-SPECTRA OF DIATOMIC NOBLE-GAS HALIDES [J].

CLUGSTON, MJ ;

GORDON, RG .

JOURNAL OF CHEMICAL PHYSICS, 1977, 66 (01) :239-243

[6]

CLUGSTON MJ, 1977, J CHEM PHYS, V67, P3965, DOI 10.1063/1.435413

[7] RATE CONSTANTS FOR ROTATIONAL EXCITATION IN NH3-HE COLLISIONS [J].

DAVIS, SL ;

BOGGS, JE .

JOURNAL OF CHEMICAL PHYSICS, 1978, 69 (06) :2355-2366

[8] OBSERVATION OF DELTAK=+/-3 TRANSITIONS IN NH3-H2 COLLISIONS [J].

FABRIS, AR ;

OKA, T .

JOURNAL OF CHEMICAL PHYSICS, 1972, 56 (06) :3168-&

[9] HARTREE-FOCK INTERACTION POTENTIAL BETWEEN A RIGID ASYMMETRIC TOP AND A SPHERICAL ATOM - (H2CO,HE) [J].

GARRISON, BJ ;

LESTER, WA ;

SCHAEFER, HF .

JOURNAL OF CHEMICAL PHYSICS, 1975, 63 (04) :1449-1454

[10] EFFECT OF ELECTRON CORRELATION ON H2CO-HE INTERACTION POTENTIAL [J].

GARRISON, BJ ;

LESTER, WA ;

SIEGBAHN, P ;

SCHAEFER, HF .

JOURNAL OF CHEMICAL PHYSICS, 1975, 63 (10) :4167-4170

← 1 2 3 4 →