ABINITIO SCF CALCULATION OF GENERAL QUARTIC FORCE-FIELD FOR HNO

被引：12

作者：

BOTSCHWINA, P ^{[1
]}

机构：

[1] UNIV MAINZ,INST PHYS CHEM 3,D-6500 MAINZ,FED REP GER

来源：

MOLECULAR PHYSICS | 1976年 / 32卷 / 03期

关键词：

D O I：

10.1080/00268977600102171

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：729 / 733

页数：5

共 18 条

[11]

MILLS IM, 1974, THEORETICAL CHEMISTR, V1

[12] FORCE CONSTANTS, VIBRATIONAL ASSIGNMENT AND GEOMETRY OF METHYL AMINE FROM HARTREE-FOCK CALCULATIONS [J].

PULAY, P ;

TOROK, F .

JOURNAL OF MOLECULAR STRUCTURE, 1975, 29 (02) :239-246

[13] AB INITIO CALCULATION OF FORCE CONSTANTS AND EQUILIBRIUM GEOMETRIES IN POLYATOMIC MOLECULES .I. THEORY [J].

PULAY, P .

MOLECULAR PHYSICS, 1969, 17 (02) :197-&

[14] COMPARISON OF AB-INITIO FORCE CONSTANTS OF ETHANE, ETHYLENE AND ACETYLENE [J].

PULAY, P ;

MEYER, W .

MOLECULAR PHYSICS, 1974, 27 (02) :473-490

[15] ABINITIO CALCULATION OF FORCE CONSTANTS FOR LINEAR MOLECULES HCN, FCN, (CN)2 AND ION N2F+ [J].

PULAY, P ;

RUOFF, A ;

SAWODNY, W .

MOLECULAR PHYSICS, 1975, 30 (04) :1123-1131

[16]

PULAY P, TO BE PUBLISHED

[17] CAUSSIAN BASIS SETS FOR FIRST AND SECOND ROW ATOMS [J].

ROOS, B ;

SIEGBAHN, P .

THEORETICA CHIMICA ACTA, 1970, 17 (03) :209-&

[18] AB-INITIO COMPUTATION OF FORCE CONSTANTS .1. 2ND AND 3RD PERIOD HYDRIDES [J].

SCHLEGEL, HB ;

WOLFE, S ;

BERNARDI, F .

JOURNAL OF CHEMICAL PHYSICS, 1975, 63 (08) :3632-3638

← 1 2 →