THE IMPACT OF HIGHER POLARIZATION BASIS FUNCTIONS ON MOLECULAR AB-INITIO RESULTS .2. THE GROUND-STATES OF CO, N-2 NO, O-2, AND F2

被引：79

作者：

AHLRICHS, R

SCHARF, P

JANKOWSKI, K

机构：

来源：

CHEMICAL PHYSICS | 1985年 / 98卷 / 03期

关键词：

D O I：

10.1016/0301-0104(85)87094-4

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：381 / 386

页数：6

共 18 条

[1] THE COUPLED PAIR FUNCTIONAL (CPF) - A SIZE CONSISTENT MODIFICATION OF THE CI(SD) BASED ON AN ENERGY FUNCTIONAL [J].

AHLRICHS, R ;

SCHARF, P ;

EHRHARDT, C .

JOURNAL OF CHEMICAL PHYSICS, 1985, 82 (02) :890-898

[2] IMPLEMENTATION OF AN ELECTRONIC-STRUCTURE PROGRAM SYSTEM ON THE CYBER 205 [J].

AHLRICHS, R ;

BOHM, HJ ;

EHRHARDT, C ;

SCHARF, P ;

SCHIFFER, H ;

LISCHKA, H ;

SCHINDLER, M .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1985, 6 (03) :200-208

[3]

AHLRICHS R, UNPUB J AM CHEM SOC

[4]

BECHERER R, UNPUB CHEM PHYS

[5]

BINKLEY JS, 1983, INT J QUANTUM CHEM S, V17, P331

[6] CONFIGURATION INTERACTION CALCULATIONS FOR N2 MOLECULE AND ITS 3 LOWEST DISSOCIATION LIMITS [J].

BUTSCHER, W ;

SHIH, SK ;

BUENKER, RJ ;

PEYERIMHOFF, SD .

CHEMICAL PHYSICS LETTERS, 1977, 52 (03) :457-462

[7]

EHRHARDT C, UNPUB

[8] ABINITIO STUDY OF VALENCE STATE POTENTIAL-ENERGY CURVES OF N2 [J].

ERMLER, WC ;

MCLEAN, AD ;

MULLIKEN, RS .

JOURNAL OF PHYSICAL CHEMISTRY, 1982, 86 (08) :1305-1314

[9] MOLECULAR ORBITAL THEORY OF ELECTRONIC STRUCTURE OF ORGANIC COMPOUNDS .5. MOLECULAR THEORY OF BOND SEPARATION [J].

HEHRE, WJ ;

DITCHFIELD, R ;

RADOM, L ;

POPLE, JA .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1970, 92 (16) :4796-+

[10]

JANKOWSKI K, 1985, J CHEM PHYS, V82, P1412

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