A COMPLETE CNDO FORCE-FIELD FOR THE INPLANE VIBRATIONS OF NAPHTHALENE

被引：0

作者：

GROFCSIK, A ^{[1
]}

KUBINYI, M ^{[1
]}

FOGARASI, G ^{[1
]}

机构：

[1] EOTVOS LORAND UNIV, INST GEN & INORGAN CHEM, H-1088 BUDAPEST, HUNGARY

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1982年 / 6卷 / 1-2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：63 / 70

页数：8

共 17 条

[1] PREDICTION OF VIBRATIONAL-SPECTRA BY CNDO-2 FORCE METHOD .3. IN-PLANE VIBRATIONS OF BENZENE [J].

FOGARASI, G ;

PULAY, P .

JOURNAL OF MOLECULAR STRUCTURE, 1977, 39 (02) :275-280

[2] MEAN AMPLITUDES OF VIBRATION OF COMPARATIVELY LARGE MOLECULES .I. ISOTOPIC NAPHTHALENES [J].

HAGEN, G ;

CYVIN, SJ .

JOURNAL OF PHYSICAL CHEMISTRY, 1968, 72 (05) :1446-&

[3] SEMIEMPIRICAL CALCULATION OF HARMONIC FORCE CONSTANTS - CNDO-2 AND MINDO-2 STUDY OF C2H6, C2H4 AND C2H2 [J].

KOZMUTZA, K ;

PULAY, P .

THEORETICA CHIMICA ACTA, 1975, 37 (01) :67-75

[4]

KRAINOV EP, 1964, OPT SPEKTROSK+, V16, P763

[5] VIBRATIONAL SPECTRA OF NAPHTHALENE-D0, NAPHTHALENE-A-D4, AND NAPHTHALENE-D8 MOLECULES [J].

MITRA, SS ;

BERNSTEIN, HJ .

CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, 1959, 37 (03) :553-562

[6] A SIMPLIFIED VALENCE FORCE FIELD OF AROMATIC HYDROCARBONS-I NORMAL CO-ORDINATE CALCULATIONS FOR C6H6, C6D6, C10H8, C10D8, C14H10 AND C14D10 [J].

NETO, N ;

SCROCCO, M ;

CALIFANO, S .

SPECTROCHIMICA ACTA, 1966, 22 (12) :1981-&

[7] PREDICTION OF VIBRATIONAL-SPECTRA BY CNDO-2 FORCE METHOD .2. CALCULATION OF VIBRATIONAL FREQUENCIES OF CIS AND TRANS FORMS OF GLYOXAL, ACROLEIN AND 1,3 BUTADIENE [J].

PANCHENKO, YN ;

PULAY, P ;

TOROK, F .

JOURNAL OF MOLECULAR STRUCTURE, 1976, 34 (02) :283-289

[8]

POPLE JA, 1970, APPROXIMATIVE MOL OR

[9] CALCULATION OF MOLECULAR GEOMETRIES AND FORCE CONSTANTS FROM CNDO WAVEFUNCTIONS BY FORCE METHOD [J].

PULAY, P ;

TOROK, F .

MOLECULAR PHYSICS, 1973, 25 (05) :1153-1161

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

PULAY, P .

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

← 1 2 →