CALCULATION OF INFRARED INTENSITIES BY CNDO METHOD

被引：156

作者：

SEGAL, GA

KLEIN, ML

机构：

来源：

JOURNAL OF CHEMICAL PHYSICS | 1967年 / 47卷 / 10期

关键词：

D O I：

10.1063/1.1701605

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：4236 / &

共 14 条

[1] ORBITAL FOLLOWING AND LONE PAIR ELECTRONS IN THE AMMONIA MOLECULE [J].

COHAN, NV ;

COULSON, CA .

TRANSACTIONS OF THE FARADAY SOCIETY, 1956, 52 (09) :1163-1172

[2] THE CALCULATION OF SOME INFRA-RED INTENSITIES [J].

COULSON, CA ;

STEPHEN, MJ .

TRANSACTIONS OF THE FARADAY SOCIETY, 1957, 53 (03) :272-281

[3]

HAMILTON WC, 1957, J CHEM PHYS, V26, P345

[4] INFLUENCE OF VIBRATION-ROTATION INTERACTION ON LINE INTENSITIES IN VIBRATION-ROTATION BANDS OF DIATOMIC MOLECULES [J].

HERMAN, R ;

WALLIS, RF .

JOURNAL OF CHEMICAL PHYSICS, 1955, 23 (04) :637-646

[5] INTENSITY OF MU INFRARED BAND OF METHANE [J].

HERRANZ, J .

JOURNAL OF CHEMICAL PHYSICS, 1962, 36 (01) :173-&

[6] ELECTRIC MOMENTS AND MOLECULAR ORBITALS FOR METHANE [J].

KING, WT .

JOURNAL OF CHEMICAL PHYSICS, 1963, 39 (09) :2141-&

[7] ON THE NON-ORTHOGONALITY PROBLEM CONNECTED WITH THE USE OF ATOMIC WAVE FUNCTIONS IN THE THEORY OF MOLECULES AND CRYSTALS [J].

LOWDIN, PO .

JOURNAL OF CHEMICAL PHYSICS, 1950, 18 (03) :365-375

[8] VIBRATIONAL INTENSITIES IN METHANE [J].

MILLS, IM .

MOLECULAR PHYSICS, 1958, 1 (02) :107-122

[9] APPROXIMATE SELF-CONSISTENT MOLECULAR ORBITAL THEORY .2. CALCULATIONS WITH COMPLETE NEGLECT OF DIFFERENTIAL OVERLAP [J].

POPLE, JA ;

SEGAL, GA .

JOURNAL OF CHEMICAL PHYSICS, 1965, 43 (10) :S136-+

[10] APPROXIMATE SELF-CONSISTENT MOLECULAR ORBITAL THEORY .3. CNDO RESULTS FOR AB2 AND AB3 SYSTEMS [J].

POPLE, JA ;

SEGAL, GA .

JOURNAL OF CHEMICAL PHYSICS, 1966, 44 (09) :3289-&

← 1 2 →